Gaussian 16 GINC-A1 YUMCAO Title Card Required ES64L-G16RevC.01 3-Jun-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 85 85 192 192 914 (5D, 7F) def2SVP RB3LYP def2SVP FTS # opt=(modredundant,ts,noeigen,gdiis,maxstep=10,recalc=30) freq b3lyp def2svp em=gd3bj 774.9622000000006 1 1 AuxInfo=1/0/N:3;4;5;6;7;12;15;17;18;19;20;21;23;29;30;31;32;33;35;36;43;46;49;52;55;56;57;58;59;61;63;67;70;71;72;73;76;42;2;11;14;27;28;39;84;13;16;40;41;68;83;1;8;9;10;22;24;25;26;34;37;38;44;45;47;48;50;51;53;54;60;62;64;65;66;69;74;75;77;78;79;80;81;82;85/rA:85nRuN0C0C0C0C0C0H0H0H0N0C0O0N0C0O0C0C0C0C0C0H0C0H0H0H0N0N0C0C0C0C0C0H0C0C0H0H0N0O0O0Cl0C0H0H0C0H0H0C0H0H0C0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0O0H0C0C0C0C0H0H0C0H0H0H0H0H0H0O0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9057,.328,-.1232;-.2889,-1.6168,-.0422;.1017,-2.1337,1.1402;-.3617,-2.3825,-1.1495;.4529,-3.4799,1.2573;-.027,-3.736,-1.1122;.3825,-4.281,.1116;.7835,-3.8773,2.2165;-.0867,-4.3395,-2.0177;.6512,-5.3366,.1724;-1.1332,-.3267,-2.093;-.8327,-1.5795,-2.2772;-.9767,-2.0729,-3.4992;-.2649,.122,1.8448;.1136,-1.0849,2.1621;.5494,-1.2862,3.3929;-2.5563,4.2968,-.0984;-.1729,3.9623,-.5271;-3.6167,3.4623,.1691;-2.364,5.7027,-.2348;.0096,5.3018,-.6546;-4.6578,3.6994,.359;-1.1156,6.188,-.5072;-3.222,6.3655,-.1166;1.0055,5.6903,-.8636;-.952,7.2612,-.614;-1.4245,3.4417,-.2613;-3.1136,2.1714,.1594;-1.7692,2.1272,-.1064;-2.792,-.1676,.3123;-3.3108,-1.447,.5327;-3.7144,.9143,.3914;-4.6705,-1.6118,.8121;-2.6947,-2.3429,.4966;-5.0699,.7447,.6718;-5.5626,-.5436,.8874;-5.7451,1.6006,.7242;-6.6118,-.7307,1.1095;-5.1784,-2.9823,1.0342;-4.3753,-3.8996,.9512;-6.3639,-3.1106,1.2843;1.1106,2.7974,-.6699;.6313,.034,4.0266;.1794,-.046,5.0222;1.701,.2808,4.0853;-.1254,.9579,3.0454;.4401,1.87,2.8064;-1.1267,1.2549,3.3975;-1.4506,-.9831,-4.3446;-.6989,-.8236,-5.1297;-2.3949,-1.3034,-4.8041;-1.5983,.2161,-3.3732;-2.6383,.5618,-3.2687;-.9816,1.0814,-3.6601;2.9739,-.6488,.5705;2.8827,-1.257,-.7692;3.3334,-2.5642,-1.0393;2.3413,-.5078,-1.8328;3.2394,-3.096,-2.3265;3.7379,-3.1721,-.2302;2.2556,-1.0384,-3.1177;1.9823,.5047,-1.6478;2.6995,-2.3402,-3.371;3.5903,-4.1132,-2.5146;1.843,-.4321,-3.9277;2.6279,-2.7612,-4.3758;3.2013,-1.4327,1.7584;3.4436,-2.548,2.0614;2.2844,.1754,.7542;4.3941,.4318,1.5875;4.2074,1.8674,1.1608;5.7609,-.1114,1.2378;4.7312,2.1258,-.2519;4.7946,2.4708,1.8792;3.1582,2.1758,1.2752;6.174,.2759,-.1864;6.4784,.3333,1.9533;5.8042,-1.2038,1.3755;4.7381,3.2029,-.4728;4.0683,1.634,-.9919;7.2264,.0164,-.3669;5.5544,-.2819,-.9149;6.0534,1.6659,-.4011;3.7491,.0394,2.7915;4.4128,-.4238,3.4202; g16 Output=ts2_r.log mem=64GB nprocshared=32 # opt=(modredundant,ts,noeigen,gdiis,maxstep=10,recalc=30) freq b3lyp 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=30/1,3 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=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=30/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms N84 and C67 Dist= 3.55D+00. Add virtual bond connecting atoms N84 and H45 Dist= 4.60D+00. The following ModRedundant input section has been read: B 67 84 B B 55 70 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 43 43 43 45 46 46 49 49 49 52 52 55 55 55 55 56 56 57 57 58 58 59 59 61 61 63 67 67 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84 2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 52 13 49 15 46 16 43 19 20 27 21 27 42 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 44 45 46 84 47 48 50 51 52 53 54 56 67 69 70 57 58 59 60 61 62 63 64 63 65 66 68 84 71 72 84 73 74 75 76 77 78 79 80 83 81 82 83 85 2.0418 2.0881 2.0799 1.9957 1.9983 1.3483 1.3483 1.3961 1.4644 1.3947 1.4624 1.3998 1.0897 1.4009 1.0898 1.091 1.3015 1.4663 1.3257 1.4584 1.3041 1.4695 1.3211 1.4667 1.3757 1.4256 1.4278 1.3578 1.3814 1.7392 1.0845 1.3855 1.3668 1.0906 1.4398 1.0892 1.0909 1.3678 1.3711 1.4125 1.3981 1.424 1.3978 1.0879 1.3946 1.3938 1.4783 1.396 1.0915 1.0886 1.222 1.2183 1.0963 1.0993 1.5456 2.4345 1.0995 1.1021 1.0985 1.0979 1.5504 1.1008 1.1007 1.4741 1.4413 1.0902 2.0539 1.4088 1.4091 1.3959 1.0899 1.3928 1.09 1.3978 1.0923 1.3985 1.0927 1.0919 1.1807 1.88 1.5093 1.5118 1.4212 1.5287 1.1067 1.0996 1.5326 1.1065 1.102 1.0995 1.1085 1.4079 1.0989 1.1072 1.4117 1.0248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 2 2 2 11 11 11 14 14 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 16 16 16 44 44 45 43 14 14 14 43 43 47 13 13 13 50 50 51 11 11 11 49 49 53 56 56 56 67 67 69 55 55 57 56 56 59 56 56 61 57 57 63 58 58 63 59 59 61 55 55 68 55 55 55 71 71 72 70 70 70 73 73 74 70 70 70 76 76 77 71 71 71 79 79 80 72 72 72 81 81 82 73 45 45 45 67 67 70 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 43 43 43 43 43 43 45 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 55 55 55 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 61 61 61 63 63 63 67 67 67 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 76 76 76 76 76 76 83 84 84 84 84 84 84 11 14 30 14 29 30 29 30 30 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 52 52 11 13 13 49 15 46 46 14 16 16 43 20 27 27 27 42 42 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 44 45 46 45 46 46 84 43 47 48 47 48 48 50 51 52 51 52 52 49 53 54 53 54 54 67 69 70 69 70 70 57 58 58 59 60 60 61 62 62 63 64 64 63 65 65 61 66 66 68 84 84 71 72 84 72 84 84 73 74 75 74 75 75 76 77 78 77 78 78 79 80 83 80 83 83 81 82 83 82 83 83 76 67 70 85 70 85 85 76.8055 77.0005 92.3081 153.5171 104.0916 91.4325 102.3912 93.445 79.2411 119.1763 119.4745 121.2076 121.0691 109.8608 129.0527 121.0814 109.8087 129.1065 118.0712 120.1175 121.806 118.1001 120.1336 121.7662 120.4693 119.7226 119.8079 114.2183 137.9137 107.8147 119.5886 122.7844 117.6264 106.9501 114.287 138.2418 107.4598 119.3859 122.9315 117.6138 106.4831 136.1244 105.6632 118.2124 120.7725 123.6305 115.5959 129.8972 106.4897 123.6131 119.4999 118.8708 121.6292 119.507 119.5233 120.9694 121.0402 120.3818 118.5777 120.963 111.2717 127.7623 112.8003 132.3432 114.8463 139.1464 117.0629 103.7741 127.7069 115.7951 116.4941 120.0268 122.5579 117.4154 113.0496 123.6923 123.258 122.89 118.2624 118.8475 119.1009 121.032 119.8671 118.2302 119.7487 122.0211 117.384 117.5664 125.0495 107.6769 106.2323 103.6762 111.6494 114.7266 112.0947 140.1653 103.0108 110.064 109.1528 112.4587 113.7692 108.2496 107.4825 107.704 104.2256 109.3821 113.6188 113.9461 103.3283 109.4515 109.9279 113.1053 113.0436 107.8881 122.3031 115.2073 135.2226 111.8434 76.6433 87.489 122.4963 119.3644 118.1346 120.5807 119.6033 119.8015 121.1568 119.4913 119.3519 120.6021 119.4727 119.925 120.1424 119.7149 120.1424 119.3807 120.3015 120.3175 139.2474 94.1851 122.6029 105.9589 108.7614 87.7319 112.842 116.4852 120.4702 112.3096 105.6317 110.8129 109.0228 112.0687 106.611 111.5792 106.995 111.274 108.9392 110.8527 106.99 110.694 109.695 111.3776 107.7123 107.0255 110.2414 110.5581 109.4719 111.5399 107.9929 106.8155 110.3757 112.6885 97.1551 143.5807 105.2862 83.273 99.8984 110.522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A179 A180 2 2 1 1 29 29 11 11 -1 -2 180.8971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3012 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 11 11 14 14 30 30 2 2 14 14 29 29 30 30 2 2 11 11 29 29 30 30 11 11 14 14 30 30 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 52 52 1 1 1 12 12 12 4 11 12 12 12 1 1 46 46 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 42 42 21 21 42 42 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 16 44 46 16 16 16 44 44 44 45 45 45 43 43 43 13 13 13 50 50 50 51 51 51 67 67 69 69 70 70 56 56 69 69 70 70 56 56 56 67 67 67 69 69 69 55 55 58 58 55 55 57 57 56 56 60 60 56 56 62 62 57 57 64 64 58 58 65 65 55 55 55 68 68 68 55 55 55 72 72 72 84 84 84 55 55 55 71 71 71 84 84 84 55 55 55 71 71 71 72 72 72 70 70 70 74 74 74 75 75 75 70 70 70 77 77 77 78 78 78 71 79 80 72 81 82 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 43 43 43 43 43 43 43 43 43 43 43 43 45 45 45 49 49 49 49 49 49 49 49 49 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 67 67 67 67 67 67 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 73 73 73 76 76 76 2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 52 52 52 52 52 52 13 13 49 49 49 15 15 15 15 46 46 46 46 46 46 16 16 43 43 43 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 45 45 45 46 46 46 46 46 46 46 46 46 84 84 84 52 52 52 52 52 52 52 52 52 56 56 56 56 56 56 67 67 67 67 67 67 70 70 70 70 70 70 70 70 70 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 63 63 63 63 63 63 63 63 84 84 84 84 84 84 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 84 84 84 84 84 84 84 84 84 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 83 83 83 83 83 83 3 4 3 4 3 4 12 52 12 52 12 52 12 52 15 46 15 46 15 46 15 46 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 49 53 54 49 53 54 49 49 50 51 52 3 16 3 16 43 47 48 43 47 48 43 43 44 45 46 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 84 84 84 14 47 48 14 47 48 14 47 48 67 70 85 11 53 54 11 53 54 11 53 54 57 58 57 58 57 58 68 84 68 84 68 84 71 72 84 71 72 84 71 72 84 59 60 59 60 61 62 61 62 63 64 63 64 63 65 63 65 61 66 61 66 59 66 59 66 45 70 85 45 70 85 73 74 75 73 74 75 73 74 75 76 77 78 76 77 78 76 77 78 45 67 85 45 67 85 45 67 85 79 80 83 79 80 83 79 80 83 81 82 83 81 82 83 81 82 83 76 76 76 73 73 73 -178.8077 -3.0798 5.1278 -179.1443 -87.8767 87.8511 2.0474 178.9611 10.6724 -172.4139 -169.2538 7.6599 -89.988 86.9257 -3.677 177.7539 -12.2951 169.1357 167.6316 -10.9375 87.8995 -90.6697 -93.413 88.369 86.6207 -91.5973 177.8169 -0.4011 -1.0398 179.7105 75.81 -103.4397 -78.1482 102.6021 179.8828 0.6331 176.0534 -5.3356 0.402 179.013 -176.0404 3.3444 -0.4018 178.9831 -0.2686 178.9056 -178.5863 0.5879 1.9642 -174.9461 -179.5678 3.5218 0.2681 -179.7035 -178.9861 1.0424 -1.4544 178.8146 177.8667 -1.8643 0.143 179.9794 -179.0164 0.8199 -0.1428 -179.9791 179.8283 -0.008 -0.9694 178.7753 -178.7972 0.9476 -179.0354 -58.2806 60.0487 -1.9917 118.7631 -122.9076 -179.6034 0.6606 119.03 -123.2095 -1.8464 2.0997 179.1733 -178.8992 -1.8256 -172.1082 -51.9885 66.6825 9.2589 129.3787 -111.9504 169.9068 -7.055 134.0318 -106.228 12.0683 -0.0768 179.9611 179.9061 -0.056 179.6359 -0.2699 -0.3454 179.7488 -179.1781 0.2377 0.8085 -179.7758 0.1647 179.9557 -179.4341 0.3569 -0.7221 179.9666 178.9076 -0.4037 -0.1424 178.6101 179.8925 -1.3549 -0.1931 -179.9697 179.7101 -0.0666 0.2989 -179.9206 -179.4891 0.2915 -178.6783 -0.3122 0.688 179.0541 179.0807 0.2808 0.0967 -178.7032 -178.3044 1.5844 0.4284 -179.6829 -179.1898 0.7941 0.0554 -179.9607 -0.7658 179.3449 179.8975 0.0082 -0.0983 179.7998 179.917 -0.1849 -179.9108 0.0942 -0.0332 179.9718 0.0717 -179.9399 -179.8258 0.1626 -0.4837 179.5972 179.4187 -0.5005 -0.006 -179.9941 179.989 0.0009 37.7193 154.8369 -74.8596 -12.7211 -131.1796 105.2943 -129.8577 111.6838 -11.8423 101.438 -17.0205 -140.5466 -23.1709 65.1841 -125.5228 2.2897 -115.9492 121.068 -114.3968 127.3642 4.3814 119.4095 1.1705 -121.8123 -16.3074 164.4939 -157.9489 22.8524 88.1196 -91.0791 6.0992 161.9549 148.8765 -55.2677 -129.3848 26.4709 84.2995 -37.2709 -158.7718 -152.982 85.4476 -36.0534 -39.8286 -161.399 77.1001 -179.3703 2.0158 -0.1623 -178.7762 179.0379 -1.0019 -0.1956 179.7646 0.1477 -179.7246 178.7589 -1.1134 0.5699 -179.241 -179.3904 0.7988 0.2237 -179.9662 -179.9046 -0.0945 -0.5782 179.6117 179.2318 -0.5783 104.1721 -39.1326 -148.8724 -94.3072 122.3882 12.6484 -74.605 166.6666 51.5834 44.3056 -74.4229 170.4939 -170.1426 71.129 -43.9542 72.8853 -168.0468 -51.5021 -44.3836 74.6844 -168.771 171.5906 -69.3414 47.2032 -66.7108 26.2344 124.3211 40.0092 132.9544 -128.9589 -177.2075 -84.2624 13.8243 -170.5312 70.7413 -51.5852 -53.8165 -172.544 65.1295 63.963 -54.7645 -177.091 170.8418 -70.3078 52.1435 52.9357 171.7861 -65.7626 -64.5347 54.3156 176.7669 60.8614 -178.0242 -61.1494 -61.4106 177.6806 60.5202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 970 A 914 A 1583 970 8199.1155264447 85 1.00e+00 60 T Berny optimization. saddle point Step number 78 out of a maximum of 510 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00690 0.00021 0.00049 0.00217 0.00268 0.00296 0.00370 0.00395 0.00411 0.00466 0.00535 0.00628 0.00668 0.00782 0.00866 0.00871 0.00885 0.00939 0.00978 0.01063 0.01151 0.01153 0.01211 0.01293 0.01432 0.01499 0.01525 0.01707 0.01712 0.01725 0.01744 0.01749 0.01813 0.01817 0.01875 0.01891 0.01901 0.01962 0.02001 0.02030 0.02052 0.02074 0.02145 0.02154 0.02200 0.02216 0.02262 0.02270 0.02394 0.02451 0.02473 0.02488 0.02556 0.02594 0.02647 0.02704 0.02758 0.02853 0.02916 0.02947 0.02953 0.02971 0.03052 0.03072 0.03309 0.03433 0.03712 0.03737 0.03896 0.04021 0.04123 0.04210 0.04290 0.04368 0.04427 0.04541 0.04652 0.04761 0.04829 0.05020 0.05128 0.05302 0.05591 0.05749 0.05799 0.06151 0.06329 0.06471 0.06663 0.07133 0.07217 0.07371 0.07454 0.07694 0.08046 0.08139 0.08985 0.09107 0.09144 0.09190 0.09776 0.09851 0.10029 0.10083 0.10261 0.10436 0.10595 0.10612 0.10664 0.10729 0.10774 0.10977 0.11138 0.11294 0.11319 0.11344 0.11529 0.11720 0.11773 0.11912 0.11951 0.12037 0.12172 0.12212 0.12524 0.13166 0.13678 0.14945 0.15161 0.15957 0.16300 0.16973 0.17365 0.17785 0.17885 0.18428 0.18474 0.18661 0.19069 0.19143 0.19371 0.19586 0.19840 0.19945 0.20009 0.20754 0.20884 0.21232 0.21272 0.21495 0.22117 0.22339 0.23020 0.23409 0.23665 0.23956 0.23999 0.24459 0.25153 0.25357 0.25386 0.26430 0.26574 0.26867 0.27260 0.27556 0.28042 0.28283 0.28443 0.28743 0.29879 0.30419 0.31254 0.31357 0.31526 0.31606 0.31938 0.32417 0.32891 0.33113 0.33298 0.33414 0.33756 0.33803 0.33879 0.33883 0.34079 0.34179 0.34402 0.34453 0.34664 0.34683 0.34976 0.35015 0.35197 0.35606 0.35620 0.35797 0.35879 0.36055 0.36113 0.36232 0.36320 0.36451 0.36493 0.36668 0.36690 0.36749 0.36813 0.36895 0.36978 0.37039 0.37227 0.37368 0.37586 0.38004 0.38406 0.38719 0.38730 0.39553 0.41278 0.41591 0.41793 0.42060 0.43233 0.43592 0.44137 0.44464 0.44754 0.45478 0.46347 0.46665 0.46975 0.47207 0.47376 0.47627 0.50354 0.51404 0.51835 0.52011 0.52359 0.53206 0.53302 0.55225 0.64407 0.70153 0.78513 0.82060 3.84701 R67 D269 R80 D272 D268 1 0.44232 -0.32556 0.31640 -0.25673 -0.24051 D271 D267 D210 D240 A142 1 2 0.00023672 0.00000004 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 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1.81642 -1.13459 -3.07706 -1.43187 1.90030 -0.04216 -1.34950 2.90194 0.88183 0.75493 -1.27682 2.98625 -2.47123 1.78021 -0.23990 1.06586 3.13342 -1.07920 -0.76998 1.29758 -2.91504 2.45737 -1.75824 0.31232 -2.39452 0.49349 2.24387 -1.05642 1.83159 -2.70121 1.99450 -1.40067 0.34971 -2.92910 1.27427 -0.85774 -0.92443 -3.00425 1.14693 1.13121 -0.94861 -3.08062 2.98549 -1.22423 0.91301 0.91346 2.98692 -1.15902 -1.16031 0.91316 3.05040 1.05750 -3.12007 -1.05009 -1.09832 3.08273 1.01427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000004 0.001636 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.707430e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 43 43 43 45 46 46 49 49 49 52 52 55 55 55 55 56 56 57 57 58 58 59 59 61 61 63 67 67 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84 2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 52 13 49 15 46 16 43 19 20 27 21 27 42 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 44 45 46 84 47 48 50 51 52 53 54 56 67 69 70 57 58 59 60 61 62 63 64 63 65 66 68 84 71 72 84 73 74 75 76 77 78 79 80 83 81 82 83 85 2.0437 2.0903 2.0783 1.9977 1.9953 1.3473 1.3469 1.3957 1.4636 1.3948 1.4629 1.3999 1.0893 1.4003 1.0896 1.091 1.3009 1.4655 1.3254 1.4574 1.3017 1.4654 1.3248 1.4589 1.3749 1.4254 1.4286 1.3583 1.3818 1.7378 1.0845 1.3847 1.3666 1.0906 1.4394 1.0892 1.0909 1.3704 1.373 1.412 1.3987 1.4233 1.3978 1.088 1.3949 1.3942 1.4781 1.3958 1.0915 1.0886 1.2219 1.2187 1.0986 1.0958 1.5477 2.7059 1.1005 1.1003 1.0984 1.098 1.5504 1.1009 1.1008 1.4494 1.3936 1.0846 2.6756 1.4151 1.4152 1.3931 1.0891 1.3922 1.0911 1.3994 1.0927 1.3991 1.0931 1.0919 1.2159 1.6241 1.4885 1.4904 1.3632 1.5397 1.1094 1.0971 1.5484 1.1062 1.1008 1.0987 1.1075 1.4046 1.0983 1.1064 1.4058 1.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 2 2 2 11 11 11 14 14 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 16 16 16 44 44 45 43 14 14 14 43 43 47 13 13 13 50 50 51 11 11 11 49 49 53 56 56 56 67 67 69 55 55 57 56 56 59 56 56 61 57 57 63 58 58 63 59 59 61 55 55 68 55 55 55 71 71 72 70 70 70 73 73 74 70 70 70 76 76 77 71 71 71 79 79 80 72 72 72 81 81 82 73 45 45 45 67 67 70 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 43 43 43 43 43 43 45 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 55 55 55 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 61 61 61 63 63 63 67 67 67 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 76 76 76 76 76 76 83 84 84 84 84 84 84 11 14 30 14 29 30 29 30 30 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 52 52 11 13 13 49 15 46 46 14 16 16 43 20 27 27 27 42 42 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 44 45 46 45 46 46 84 43 47 48 47 48 48 50 51 52 51 52 52 49 53 54 53 54 54 67 69 70 69 70 70 57 58 58 59 60 60 61 62 62 63 64 64 63 65 65 61 66 66 68 84 84 71 72 84 72 84 84 73 74 75 74 75 75 76 77 78 77 78 78 79 80 83 80 83 83 81 82 83 82 83 83 76 67 70 85 70 85 85 76.7717 77.0287 92.8119 153.6996 104.0692 90.8153 102.1972 92.7187 79.3407 119.1585 119.4473 121.2853 121.0519 109.897 129.0484 121.0705 109.847 129.0815 118.0171 120.0932 121.8885 118.0451 120.1244 121.8271 120.5161 119.7004 119.7826 114.1404 137.9966 107.819 119.6445 122.714 117.6415 106.9458 114.3354 137.8027 107.8551 119.5158 122.9371 117.5459 106.9185 135.8934 105.6987 118.4079 120.8541 123.394 115.7515 129.8761 106.5059 123.6179 119.5185 118.8204 121.661 119.6238 119.4192 120.9569 120.9047 120.4401 118.655 120.6832 111.2931 128.0197 112.9359 132.0545 114.9954 139.649 116.7699 103.5647 127.649 115.891 116.4575 120.0244 122.4622 117.5134 112.9939 123.6873 123.3183 122.8986 118.31 118.7914 119.0757 121.0696 119.8546 118.2254 119.7424 122.0322 117.4159 117.5751 125.0089 107.4349 107.4583 104.2541 110.2523 113.7821 113.1301 109.7695 103.3204 109.3703 109.8213 112.5471 113.2469 108.4003 107.4789 107.6981 104.2319 109.4238 113.6006 113.9245 103.3299 109.61 109.8086 113.1273 112.9305 107.9392 124.1445 117.4834 150.5491 117.1191 55.6794 76.9543 123.0676 119.2724 117.6566 120.6852 118.8053 120.5032 121.3114 119.3566 119.3316 120.8768 119.3593 119.763 120.2978 119.6449 120.0561 119.1651 120.4277 120.4057 134.3379 111.7546 113.5187 90.8682 116.8847 67.7686 115.615 121.455 122.7426 112.0799 104.9675 111.8882 107.5232 112.7956 107.0419 109.8329 108.7866 110.3983 108.3726 111.1418 108.2397 110.4707 108.5884 110.861 108.7388 107.1934 110.9692 110.0794 108.5652 111.3045 108.6396 107.2216 110.9948 113.1019 122.8121 140.6149 77.0802 95.1875 97.7894 110.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A179 2 1 29 11 -1 180.841 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 11 11 14 14 30 30 2 2 14 14 29 29 30 30 2 2 11 11 29 29 30 30 11 11 14 14 30 30 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 52 52 1 1 1 12 12 12 4 11 12 12 12 1 1 46 46 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 42 42 21 21 42 42 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 16 44 46 16 16 16 44 44 44 45 45 45 43 43 43 13 13 13 50 50 50 51 51 51 67 67 69 69 70 70 56 56 69 69 70 70 56 56 56 67 67 67 69 69 69 55 55 58 58 55 55 57 57 56 56 60 60 56 56 62 62 57 57 64 64 58 58 65 65 55 55 55 68 68 68 55 55 55 72 72 72 84 84 84 55 55 55 71 71 71 84 84 84 55 55 55 71 71 71 72 72 72 70 70 70 74 74 74 75 75 75 70 70 70 77 77 77 78 78 78 71 79 80 72 81 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 43 43 43 43 43 43 43 43 43 43 43 43 45 45 45 49 49 49 49 49 49 49 49 49 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 67 67 67 67 67 67 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 73 73 73 76 76 2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 52 52 52 52 52 52 13 13 49 49 49 15 15 15 15 46 46 46 46 46 46 16 16 43 43 43 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 45 45 45 46 46 46 46 46 46 46 46 46 84 84 84 52 52 52 52 52 52 52 52 52 56 56 56 56 56 56 67 67 67 67 67 67 70 70 70 70 70 70 70 70 70 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 63 63 63 63 63 63 63 63 84 84 84 84 84 84 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 84 84 84 84 84 84 84 84 84 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 83 83 83 83 83 3 4 3 4 3 4 12 52 12 52 12 52 12 52 15 46 15 46 15 46 15 46 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 49 53 54 49 53 54 49 49 50 51 52 3 16 3 16 43 47 48 43 47 48 43 43 44 45 46 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 84 84 84 14 47 48 14 47 48 14 47 48 67 70 85 11 53 54 11 53 54 11 53 54 57 58 57 58 57 58 68 84 68 84 68 84 71 72 84 71 72 84 71 72 84 59 60 59 60 61 62 61 62 63 64 63 64 63 65 63 65 61 66 61 66 59 66 59 66 45 70 85 45 70 85 73 74 75 73 74 75 73 74 75 76 77 78 76 77 78 76 77 78 45 67 85 45 67 85 45 67 85 79 80 83 79 80 83 79 80 83 81 82 83 81 82 83 81 82 83 76 76 76 73 73 -179.9199 -3.6632 2.4016 178.6582 -89.7429 86.5138 2.7936 179.9908 7.9048 -174.8981 -169.1173 8.0799 -89.9033 87.2938 -1.8759 179.2234 -6.9817 174.1176 170.063 -8.8377 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0.0715668 0.0518750 0.0427211 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 44. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 258 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 252 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 2.36D-01 1.50D-01. AX will form 96 AO Fock derivatives at one time. 252 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 7.85D-02 4.71D-02. 252 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 1.16D-03 5.01D-03. 252 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 8.37D-06 3.84D-04. 252 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 2.88D-08 2.22D-05. 236 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 4.59D-11 7.47D-07. 82 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 5.54D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 1578 with 258 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 848.891 46.659 1213.291 11.847 -2.913 753.314 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 44 7 6 6 6 6 6 1 1 1 7 6 8 7 6 8 6 6 6 6 6 1 6 1 1 1 7 7 6 6 6 6 6 1 6 6 1 1 7 8 8 17 6 1 1 6 1 1 6 1 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 8 1 6 6 6 6 1 1 6 1 1 1 1 1 1 8 7 1 0.000023993 -0.000073178 0.000020083 -0.000014014 0.000011846 -0.000014186 0.000019206 0.000000387 0.000015999 0.000000431 0.000001338 -0.000000787 0.000000035 0.000006062 0.000002706 0.000002677 -0.000002394 0.000002900 -0.000002643 -0.000001883 -0.000004104 0.000004399 0.000001610 0.000001060 -0.000000094 -0.000002035 0.000001871 -0.000000285 -0.000000348 0.000000051 -0.000005267 0.000036236 -0.000029604 0.000005099 0.000015615 0.000013339 -0.000004795 -0.000024459 0.000006059 -0.000019944 0.000004350 -0.000007650 0.000002582 -0.000010936 -0.000014721 -0.000014763 0.000004875 0.000017430 0.000001716 0.000011878 -0.000026450 0.000013694 -0.000008935 0.000020021 -0.000004021 -0.000011181 -0.000000471 -0.000007616 -0.000006039 -0.000000166 -0.000012256 0.000008163 0.000001171 0.000002385 0.000002229 0.000011568 0.000010293 0.000003116 -0.000001320 -0.000002625 -0.000002134 -0.000000763 0.000001181 -0.000002145 0.000000400 -0.000001154 -0.000000323 -0.000002241 -0.000019165 -0.000015769 -0.000035447 0.000012545 0.000001676 0.000017803 0.000024027 0.000036147 0.000032751 0.000006258 0.000014184 0.000019064 0.000002076 -0.000004681 0.000006036 -0.000006206 -0.000001906 -0.000024040 0.000002190 0.000000750 0.000004015 -0.000001142 -0.000000954 -0.000004147 0.000002177 0.000001745 0.000007958 0.000000024 0.000000592 0.000003049 -0.000001147 -0.000001429 0.000000295 0.000000244 0.000000058 0.000000344 0.000001190 -0.000003665 -0.000011598 0.000002314 0.000002315 0.000006177 -0.000002469 0.000000812 0.000005844 -0.000010611 0.000002682 0.000008322 -0.000003939 -0.000012611 0.000007166 0.000002381 0.000007685 -0.000002453 0.000003420 0.000007112 -0.000007184 0.000019749 0.000002709 -0.000016217 -0.000011298 0.000004828 0.000005699 -0.000007758 -0.000004827 0.000003479 0.000025097 0.000039897 0.000056425 -0.000016207 0.000000838 -0.000086718 0.000005986 -0.000002988 -0.000009595 0.000014926 -0.000023810 -0.000014625 -0.000005050 -0.000002896 0.000005293 -0.000007198 0.000000163 -0.000003263 0.007301173 0.005593667 0.005276873 0.000013831 0.000021901 -0.000015706 0.000003334 -0.000013006 -0.000004120 0.000006344 0.000000457 0.000026591 -0.000002406 -0.000000786 0.000007426 -0.000001155 0.000001896 0.000000628 0.000067501 0.000014326 -0.000022218 0.000004857 0.000000181 -0.000009285 -0.000007418 0.000013323 -0.000005266 0.000002144 0.000001071 0.000001387 -0.000082746 -0.000047317 0.000058196 0.000001119 -0.000002541 0.000000888 0.013729332 0.036974885 0.025873162 0.000005780 -0.000035447 0.000005823 0.000025777 0.000003633 0.000009798 -0.007363178 -0.005647997 -0.005258137 0.000001136 0.000006986 -0.000012268 0.000014517 0.000008947 0.000003819 -0.000006774 -0.000003383 0.000000892 -0.000004482 -0.000008478 -0.000001470 -0.000016727 0.000009638 -0.000014029 -0.000005950 0.000016687 0.000008480 -0.000000575 0.000003766 -0.000005910 0.000008839 0.000001833 -0.000000819 -0.000001310 0.000002067 0.000003780 0.000000430 -0.000001731 0.000000233 -0.000000699 -0.000005384 -0.000001167 -0.000001186 -0.000001380 -0.000004474 0.000008188 -0.000005191 -0.000011410 -0.013723587 -0.036886560 -0.025918002 -0.000006735 -0.000026434 0.000019677 0.036974885 0.004280381 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 44. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 258 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 252 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 2.34D-01 1.56D-01. AX will form 96 AO Fock derivatives at one time. 252 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 7.67D-02 5.35D-02. 252 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 1.18D-03 5.14D-03. 252 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 8.41D-06 4.07D-04. 252 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 2.92D-08 2.25D-05. 235 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 4.80D-11 6.32D-07. 80 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 6.19D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 1575 with 258 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 44. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 258 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 252 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 2.32D-01 1.50D-01. AX will form 96 AO Fock derivatives at one time. 252 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 7.69D-02 5.33D-02. 252 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 1.24D-03 5.22D-03. 252 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 8.97D-06 4.02D-04. 252 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 3.00D-08 2.43D-05. 240 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 5.04D-11 7.26D-07. 79 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 6.64D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1579 with 258 vectors. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 8 -2817.68965055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT913525.100S Thu Jun 4 02:43:46 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 23 27 28 29 30 31 32 33 35 36 39 40 41 42 43 46 49 52 55 56 57 58 59 61 63 67 68 70 71 72 73 76 83 84 Ru N C C C C C N C O N C O C C C C C C N N C C C C C C C N O O Cl C C C C C C C C C C C C O C C C C C O N 0.114250 -0.233975 0.099741 0.118045 0.061563 0.045532 0.100579 -0.317816 0.245689 -0.281510 -0.325818 0.226912 -0.278466 0.142051 0.118741 0.047768 0.040657 0.037092 0.070983 -0.154574 -0.137784 0.133806 0.054492 -0.137865 0.187144 0.216554 -0.067767 -0.025285 0.229082 -0.241647 -0.225070 -0.036919 0.314301 0.232335 0.310870 0.241135 0.026833 0.068650 -0.015200 -0.032578 0.027021 0.001878 0.022971 0.094324 -0.118717 -0.293790 0.129530 0.170527 0.230989 0.262036 -0.383033 -0.116266 1.00000 -101.64847 -19.29560 -19.29412 -19.23315 -19.22426 -19.22394 -19.20583 -14.62151 -14.51759 -14.50156 -14.48274 -14.46192 -14.46148 -14.44548 -10.40592 -10.40513 -10.39992 -10.38447 -10.37927 -10.36090 -10.35693 -10.35674 -10.35665 -10.34659 -10.34193 -10.33811 -10.33573 -10.33548 -10.33341 -10.33101 -10.32825 -10.31933 -10.31847 -10.31704 -10.31604 -10.31502 -10.31345 -10.31062 -10.30550 -10.30240 -10.29229 -10.28814 -10.28513 -10.28406 -10.28113 -10.27898 -10.27832 -10.27826 -10.27463 -10.27349 -10.26836 -9.60076 -7.36985 -7.35986 -7.35972 -3.09445 -1.93739 -1.93555 -1.93004 -1.28481 -1.21264 -1.21086 -1.15365 -1.13343 -1.12549 -1.11114 -1.08913 -1.06721 -1.03288 -1.02955 -1.02311 -0.99160 -0.95078 -0.93729 -0.93127 -0.92805 -0.91528 -0.89934 -0.88919 -0.88305 -0.87127 -0.86272 -0.86059 -0.85325 -0.84087 -0.82579 -0.82372 -0.80130 -0.79279 -0.78396 -0.76960 -0.75684 -0.75347 -0.75188 -0.74882 -0.73666 -0.72555 -0.70845 -0.70495 -0.69344 -0.69295 -0.68501 -0.67992 -0.66106 -0.65978 -0.65739 -0.64141 -0.63208 -0.62628 -0.62456 -0.62174 -0.62125 -0.61780 -0.61643 -0.60950 -0.60769 -0.60633 -0.60335 -0.59209 -0.59019 -0.58846 -0.58367 -0.58048 -0.57737 -0.57693 -0.57171 -0.57029 -0.56341 -0.56138 -0.55885 -0.55759 -0.55285 -0.54683 -0.54219 -0.53820 -0.53707 -0.53153 -0.52815 -0.52774 -0.52698 -0.52203 -0.52043 -0.51748 -0.51266 -0.50922 -0.50497 -0.50450 -0.50127 -0.49757 -0.49641 -0.49401 -0.49196 -0.49007 -0.48676 -0.48526 -0.48018 -0.47921 -0.47581 -0.47440 -0.47322 -0.47148 -0.45780 -0.45513 -0.45297 -0.45270 -0.44736 -0.43967 -0.42986 -0.42781 -0.42121 -0.41155 -0.41121 -0.40446 -0.40372 -0.39766 -0.39421 -0.38683 -0.37573 -0.37518 -0.37096 -0.36953 -0.36834 -0.35656 -0.35328 -0.35079 -0.34202 -0.33957 -0.33647 -0.30483 -0.28633 -0.28370 -0.28159 -0.19184 -0.18635 -0.17261 -0.16699 -0.14462 -0.11439 -0.10971 -0.09967 -0.09704 -0.09622 -0.09188 -0.08700 -0.08615 -0.07762 -0.05299 -0.04838 -0.04290 -0.03998 -0.03408 -0.03179 -0.02805 -0.02600 -0.02271 -0.01910 -0.01501 -0.01212 -0.01012 -0.00848 -0.00680 -0.00378 0.00416 0.00721 0.01025 0.01404 0.01596 0.01818 0.02210 0.02702 0.02881 0.03422 0.03523 0.03784 0.03899 0.04020 0.04524 0.04623 0.04998 0.05171 0.05491 0.05726 0.05773 0.06227 0.06446 0.06837 0.07021 0.07621 0.07697 0.07783 0.08197 0.08400 0.08777 0.09042 0.09499 0.10015 0.10368 0.10757 0.11226 0.11644 0.12026 0.12224 0.12626 0.13136 0.13386 0.14041 0.14927 0.14965 0.15412 0.15702 0.15957 0.16662 0.16902 0.17422 0.17905 0.18300 0.18692 0.18913 0.19147 0.19463 0.19653 0.20183 0.20627 0.21158 0.21408 0.21682 0.22298 0.22897 0.23085 0.23333 0.24208 0.24291 0.24843 0.25646 0.25939 0.26172 0.26592 0.26917 0.27774 0.28154 0.28582 0.29642 0.29916 0.30256 0.30731 0.31026 0.31413 0.31597 0.31828 0.32068 0.32749 0.33117 0.33409 0.34095 0.34303 0.34461 0.34767 0.35016 0.35358 0.35567 0.35776 0.35961 0.36081 0.36303 0.36488 0.36536 0.36836 0.37306 0.37404 0.37944 0.38137 0.38816 0.39118 0.39227 0.39447 0.39785 0.40160 0.40458 0.40789 0.40843 0.41100 0.41628 0.42076 0.42461 0.42551 0.42721 0.43159 0.44102 0.44280 0.44378 0.44741 0.45396 0.45483 0.45603 0.46148 0.46526 0.47169 0.47422 0.47968 0.48189 0.48639 0.48939 0.49304 0.49661 0.50143 0.50270 0.50419 0.50612 0.50666 0.51432 0.51883 0.52110 0.52211 0.52309 0.52509 0.52985 0.53172 0.53514 0.53553 0.53713 0.54157 0.54339 0.54690 0.54834 0.54954 0.55193 0.55328 0.55493 0.55630 0.56016 0.56102 0.56581 0.56839 0.57191 0.57263 0.57585 0.57727 0.57887 0.58034 0.58221 0.58349 0.58820 0.59327 0.59361 0.59607 0.59802 0.60148 0.60390 0.60532 0.60770 0.60906 0.60949 0.61348 0.61535 0.61943 0.62402 0.62460 0.63004 0.63091 0.63384 0.63517 0.63750 0.64185 0.64568 0.65073 0.65398 0.65875 0.66247 0.66424 0.66733 0.67382 0.67753 0.67868 0.67914 0.68286 0.68503 0.68713 0.69329 0.69633 0.69697 0.70118 0.70335 0.71259 0.71554 0.71948 0.72283 0.73050 0.73609 0.74199 0.74534 0.74929 0.75293 0.75668 0.75836 0.76327 0.76926 0.77478 0.77785 0.78634 0.79894 0.80117 0.80728 0.81455 0.82211 0.83260 0.83405 0.83805 0.84569 0.84824 0.84862 0.85544 0.86188 0.86561 0.86626 0.86740 0.87345 0.88166 0.88732 0.89470 0.91008 0.91452 0.91599 0.91841 0.91997 0.92405 0.93630 0.94242 0.94329 0.94973 0.95955 0.96400 0.97259 0.97619 0.98555 0.99034 0.99443 0.99711 1.00184 1.00538 1.01585 1.01792 1.02596 1.03260 1.03468 1.03795 1.04381 1.04694 1.05596 1.06333 1.06721 1.07509 1.08965 1.09501 1.09612 1.10079 1.10758 1.11195 1.12129 1.12229 1.13188 1.13475 1.13695 1.14052 1.14256 1.14445 1.14554 1.14752 1.14936 1.15510 1.16054 1.16609 1.17421 1.17476 1.17933 1.18493 1.18769 1.19294 1.19825 1.20449 1.20738 1.21145 1.21680 1.21925 1.22451 1.22611 1.22954 1.23477 1.23838 1.24333 1.24740 1.24840 1.25711 1.26157 1.26711 1.27662 1.27921 1.28604 1.29207 1.29662 1.30612 1.31329 1.32158 1.32719 1.33262 1.33684 1.34758 1.35145 1.35426 1.36167 1.37020 1.37570 1.38703 1.39204 1.39457 1.40507 1.41059 1.41312 1.42536 1.42717 1.43627 1.44684 1.45286 1.45697 1.46423 1.47043 1.47610 1.48537 1.49398 1.50428 1.51441 1.52448 1.53146 1.54257 1.54904 1.55392 1.55575 1.56056 1.56480 1.57295 1.57679 1.58071 1.58165 1.58692 1.59425 1.59498 1.59652 1.60187 1.60284 1.60704 1.61182 1.61891 1.61969 1.62309 1.62823 1.63264 1.63478 1.63921 1.64049 1.64162 1.64512 1.64623 1.64797 1.65316 1.65708 1.66057 1.66185 1.66836 1.67099 1.67368 1.67836 1.67987 1.68113 1.68642 1.68761 1.68950 1.69050 1.69696 1.70238 1.70735 1.70929 1.71139 1.71296 1.71346 1.71508 1.71723 1.72047 1.72129 1.72529 1.72887 1.72945 1.73120 1.73549 1.73891 1.74133 1.74243 1.75137 1.75798 1.76377 1.76524 1.77293 1.77741 1.78065 1.78627 1.78896 1.79211 1.79510 1.80106 1.80312 1.80516 1.80965 1.81435 1.81657 1.82070 1.82199 1.83339 1.83622 1.84233 1.84576 1.84814 1.84955 1.85265 1.85409 1.85594 1.86344 1.86574 1.86786 1.86956 1.87456 1.87861 1.88001 1.88287 1.89374 1.89713 1.90144 1.90675 1.91057 1.91289 1.91749 1.92203 1.92631 1.93381 1.93713 1.94293 1.94999 1.95338 1.95577 1.97097 1.97295 1.97432 1.97874 1.98424 1.98760 1.99243 1.99964 2.00353 2.00569 2.01453 2.01770 2.02376 2.03501 2.03675 2.04233 2.04762 2.04928 2.05986 2.06427 2.06752 2.07443 2.07872 2.07970 2.08944 2.09839 2.10158 2.11279 2.11590 2.11794 2.13107 2.13324 2.13651 2.14996 2.15365 2.15695 2.16357 2.17221 2.17850 2.18191 2.18405 2.18620 2.19426 2.19520 2.19957 2.20828 2.21215 2.21608 2.21736 2.21920 2.22623 2.23468 2.24127 2.24227 2.24952 2.24998 2.26125 2.26990 2.27015 2.27553 2.27893 2.28903 2.29077 2.29618 2.29898 2.30448 2.30714 2.31212 2.31489 2.32288 2.32429 2.32558 2.33141 2.33522 2.34750 2.37267 2.38295 2.38512 2.39382 2.39962 2.41451 2.42399 2.43244 2.44049 2.44342 2.44736 2.45753 2.46457 2.47214 2.48016 2.48223 2.48999 2.49757 2.50110 2.51173 2.52631 2.52945 2.53317 2.53638 2.54282 2.54324 2.54462 2.55099 2.55188 2.55754 2.56257 2.57386 2.57720 2.58249 2.58643 2.58950 2.59958 2.60113 2.60782 2.61326 2.62035 2.62930 2.63038 2.63615 2.64300 2.64556 2.65142 2.65355 2.65715 2.65869 2.65930 2.66489 2.67298 2.68056 2.69530 2.70098 2.70865 2.71350 2.72001 2.72303 2.72975 2.73109 2.73358 2.74384 2.75495 2.76123 2.77682 2.77808 2.79103 2.79819 2.80250 2.80646 2.81491 2.81998 2.82393 2.83744 2.83887 2.84870 2.85848 2.86102 2.87776 2.88066 2.88170 2.88796 2.88900 2.89284 2.91445 2.92726 2.93057 2.94200 2.94528 2.94943 2.95450 2.97785 2.98484 2.98692 2.99765 3.01100 3.02194 3.03149 3.03323 3.03721 3.04072 3.05204 3.06501 3.07378 3.09985 3.11225 3.12724 3.15784 3.18097 3.18489 3.22028 3.22773 3.23437 3.24953 3.26549 3.28266 3.28652 3.35027 3.35549 3.40174 3.42429 3.46826 3.47178 3.52398 3.52929 3.54267 3.57580 3.62146 3.70951 3.72029 45.28747 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 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 Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H 0.117518 -0.231168 0.110155 0.114215 0.035435 0.031218 0.066848 0.022995 0.018470 0.026779 -0.317241 0.253429 -0.280315 -0.319440 0.249510 -0.287232 0.141402 0.118966 0.016584 0.023919 0.017540 0.028167 0.043927 0.015362 0.014685 0.024629 -0.156438 -0.138486 0.134621 0.051120 -0.143201 0.186299 0.215539 0.007032 -0.053138 -0.043334 -0.017977 0.015232 0.228695 -0.241463 -0.227082 -0.039808 0.212997 0.056029 0.039097 0.128106 0.045558 0.060081 0.195903 0.052652 0.059810 0.121010 0.063728 0.052938 -0.035099 0.100589 -0.029466 -0.038919 0.030928 0.002277 0.015904 -0.035200 0.012509 -0.005159 -0.020589 -0.004118 0.047306 -0.230932 -0.023344 -0.274884 0.113134 0.114953 0.237549 0.047236 0.006488 0.223237 0.059363 0.036690 0.024761 0.006741 0.036539 0.019112 -0.372758 -0.119406 0.132681 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 23 27 28 29 30 31 32 33 35 36 39 40 41 42 43 46 49 52 55 56 57 58 59 61 63 67 68 70 71 72 73 76 83 84 Ru N C C C C C N C O N C O C C C C C C N N C C C C C C C N O O Cl C C C C C C C C C C C C O C C C C C O N 0.117518 -0.231168 0.110155 0.114215 0.058429 0.049688 0.093627 -0.317241 0.253429 -0.280315 -0.319440 0.249510 -0.287232 0.141402 0.118966 0.044751 0.039281 0.032225 0.068556 -0.156438 -0.138486 0.134621 0.051120 -0.136169 0.186299 0.215539 -0.071115 -0.028102 0.228695 -0.241463 -0.227082 -0.039808 0.308122 0.233745 0.308365 0.237677 -0.058443 0.100589 -0.027189 -0.074120 0.025769 -0.004686 0.008391 0.047306 -0.230932 -0.274884 0.166857 0.211006 0.269051 0.278888 -0.372758 0.013275 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 885.867 -21.806 1241.333 66.038 -25.895 869.264 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7698 8.1638 1.2864 9.0837 -285.6099 -256.2023 -267.7805 27.8000 30.7228 -12.3378 -15.7457 13.6619 2.0838 27.8000 30.7228 -12.3378 -163.7786 207.9123 14.6421 -2.4061 176.9126 -42.4037 -4.4416 -10.8733 68.4515 -36.3421 -17778.1705 -9634.6244 -5668.2142 1023.8027 955.7688 444.7581 108.5106 372.1404 -131.7635 -5130.7597 -3947.2595 -3081.6613 -299.4775 45.8102 -52.4490 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-A1 YUMCAO Title Card Required ES64L-G16RevC.01 RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 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 0 0 0 0 0 0 0 0 0 774.9622000000006 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Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 23 27 28 28 30 30 31 31 32 33 33 35 35 36 39 39 43 43 43 45 46 46 49 49 49 52 52 55 55 55 55 56 56 57 57 58 58 59 59 61 61 63 67 67 70 70 70 71 71 71 72 72 72 73 73 73 76 76 76 84 2 11 14 29 30 3 4 5 15 6 12 7 8 7 9 10 12 52 13 49 15 46 16 43 19 20 27 21 27 42 22 28 23 24 23 25 26 29 29 32 31 32 33 34 35 36 39 36 37 38 40 41 44 45 46 84 47 48 50 51 52 53 54 56 67 69 70 57 58 59 60 61 62 63 64 63 65 66 68 84 71 72 84 73 74 75 76 77 78 79 80 83 81 82 83 85 2.0437 2.0903 2.0783 1.9977 1.9953 1.3473 1.3469 1.3957 1.4636 1.3948 1.4629 1.3999 1.0893 1.4003 1.0896 1.091 1.3009 1.4655 1.3254 1.4574 1.3017 1.4654 1.3248 1.4589 1.3749 1.4254 1.4286 1.3583 1.3818 1.7378 1.0845 1.3847 1.3666 1.0906 1.4394 1.0892 1.0909 1.3704 1.373 1.412 1.3987 1.4233 1.3978 1.088 1.3949 1.3942 1.4781 1.3958 1.0915 1.0886 1.2219 1.2187 1.0986 1.0958 1.5477 2.7059 1.1005 1.1003 1.0984 1.098 1.5504 1.1009 1.1008 1.4494 1.3936 1.0846 2.6756 1.4151 1.4152 1.3931 1.0891 1.3922 1.0911 1.3994 1.0927 1.3991 1.0931 1.0919 1.2159 1.6241 1.4885 1.4904 1.3632 1.5397 1.1094 1.0971 1.5484 1.1062 1.1008 1.0987 1.1075 1.4046 1.0983 1.1064 1.4058 1.0227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 2 2 2 11 11 11 14 14 29 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 12 4 4 11 12 1 1 15 3 3 14 15 19 19 20 21 21 27 17 17 22 17 17 23 18 18 23 20 20 21 17 17 18 19 19 29 1 1 27 1 1 31 30 30 33 28 28 30 31 31 36 32 32 36 33 33 35 33 33 40 16 16 16 44 44 45 43 14 14 14 43 43 47 13 13 13 50 50 51 11 11 11 49 49 53 56 56 56 67 67 69 55 55 57 56 56 59 56 56 61 57 57 63 58 58 63 59 59 61 55 55 68 55 55 55 71 71 72 70 70 70 73 73 74 70 70 70 76 76 77 71 71 71 79 79 80 72 72 72 81 81 82 73 45 45 45 67 67 70 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 39 39 39 43 43 43 43 43 43 45 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 52 52 52 55 55 55 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 61 61 61 63 63 63 67 67 67 70 70 70 70 70 70 71 71 71 71 71 71 72 72 72 72 72 72 73 73 73 73 73 73 76 76 76 76 76 76 83 84 84 84 84 84 84 11 14 30 14 29 30 29 30 30 3 4 4 5 15 15 6 12 12 7 8 8 7 9 9 6 10 10 12 52 52 11 13 13 49 15 46 46 14 16 16 43 20 27 27 27 42 42 22 28 28 23 24 24 23 25 25 21 26 26 18 29 29 29 32 32 27 28 28 31 32 32 33 34 34 30 35 35 36 39 39 36 37 37 35 38 38 40 41 41 44 45 46 45 46 46 84 43 47 48 47 48 48 50 51 52 51 52 52 49 53 54 53 54 54 67 69 70 69 70 70 57 58 58 59 60 60 61 62 62 63 64 64 63 65 65 61 66 66 68 84 84 71 72 84 72 84 84 73 74 75 74 75 75 76 77 78 77 78 78 79 80 83 80 83 83 81 82 83 82 83 83 76 67 70 85 70 85 85 76.7717 77.0287 92.8119 153.6996 104.0692 90.8153 102.1972 92.7187 79.3407 119.1585 119.4473 121.2853 121.0519 109.897 129.0484 121.0705 109.847 129.0815 118.0171 120.0932 121.8885 118.0451 120.1244 121.8271 120.5161 119.7004 119.7826 114.1404 137.9966 107.819 119.6445 122.714 117.6415 106.9458 114.3354 137.8027 107.8551 119.5158 122.9371 117.5459 106.9185 135.8934 105.6987 118.4079 120.8541 123.394 115.7515 129.8761 106.5059 123.6179 119.5185 118.8204 121.661 119.6238 119.4192 120.9569 120.9047 120.4401 118.655 120.6832 111.2931 128.0197 112.9359 132.0545 114.9954 139.649 116.7699 103.5647 127.649 115.891 116.4575 120.0244 122.4622 117.5134 112.9939 123.6873 123.3183 122.8986 118.31 118.7914 119.0757 121.0696 119.8546 118.2254 119.7424 122.0322 117.4159 117.5751 125.0089 107.4349 107.4583 104.2541 110.2523 113.7821 113.1301 109.7695 103.3204 109.3703 109.8213 112.5471 113.2469 108.4003 107.4789 107.6981 104.2319 109.4238 113.6006 113.9245 103.3299 109.61 109.8086 113.1273 112.9305 107.9392 124.1445 117.4834 150.5491 117.1191 55.6794 76.9543 123.0676 119.2724 117.6566 120.6852 118.8053 120.5032 121.3114 119.3566 119.3316 120.8768 119.3593 119.763 120.2978 119.6449 120.0561 119.1651 120.4277 120.4057 134.3379 111.7546 113.5187 90.8682 116.8847 67.7686 115.615 121.455 122.7426 112.0799 104.9675 111.8882 107.5232 112.7956 107.0419 109.8329 108.7866 110.3983 108.3726 111.1418 108.2397 110.4707 108.5884 110.861 108.7388 107.1934 110.9692 110.0794 108.5652 111.3045 108.6396 107.2216 110.9948 113.1019 122.8121 140.6149 77.0802 95.1875 97.7894 110.2471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A179 A180 2 2 1 1 29 29 11 11 -1 -2 180.841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 11 11 14 14 30 30 2 2 14 14 29 29 30 30 2 2 11 11 29 29 30 30 11 11 14 14 30 30 2 2 11 11 14 14 29 29 1 1 4 4 1 1 3 3 2 2 15 15 2 2 5 5 2 2 12 12 2 2 6 6 3 3 8 8 4 4 9 9 1 1 52 52 1 1 1 12 12 12 4 11 12 12 12 1 1 46 46 1 1 1 15 15 15 3 14 15 15 15 20 20 27 27 19 19 27 27 19 19 20 20 27 27 42 42 21 21 42 42 17 17 22 22 17 17 24 24 18 18 25 25 17 17 18 18 19 19 32 32 19 19 29 29 1 1 32 32 1 1 31 31 30 30 34 34 28 28 30 30 31 31 39 39 31 31 36 36 32 32 37 37 16 44 46 16 16 16 44 44 44 45 45 45 43 43 43 13 13 13 50 50 50 51 51 51 67 67 69 69 70 70 56 56 69 69 70 70 56 56 56 67 67 67 69 69 69 55 55 58 58 55 55 57 57 56 56 60 60 56 56 62 62 57 57 64 64 58 58 65 65 55 55 55 68 68 68 55 55 55 72 72 72 84 84 84 55 55 55 71 71 71 84 84 84 55 55 55 71 71 71 72 72 72 70 70 70 74 74 74 75 75 75 70 70 70 77 77 77 78 78 78 71 79 80 72 81 82 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 27 27 27 27 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 43 43 43 43 43 43 43 43 43 43 43 43 45 45 45 49 49 49 49 49 49 49 49 49 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 56 56 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 67 67 67 67 67 67 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 70 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 73 73 73 76 76 76 2 2 2 2 2 2 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 29 29 29 29 29 29 30 30 30 30 30 30 30 30 3 3 3 3 4 4 4 4 5 5 5 5 15 15 15 15 6 6 6 6 12 12 12 12 7 7 7 7 7 7 7 7 12 12 12 12 52 52 52 52 52 52 13 13 49 49 49 15 15 15 15 46 46 46 46 46 46 16 16 43 43 43 19 19 19 19 20 20 20 20 27 27 27 27 21 21 21 21 27 27 27 27 28 28 28 28 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 32 32 32 32 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 36 36 36 36 39 39 39 39 36 36 36 36 45 45 45 46 46 46 46 46 46 46 46 46 84 84 84 52 52 52 52 52 52 52 52 52 56 56 56 56 56 56 67 67 67 67 67 67 70 70 70 70 70 70 70 70 70 57 57 57 57 58 58 58 58 59 59 59 59 61 61 61 61 63 63 63 63 63 63 63 63 84 84 84 84 84 84 71 71 71 71 71 71 71 71 71 72 72 72 72 72 72 72 72 72 84 84 84 84 84 84 84 84 84 73 73 73 73 73 73 73 73 73 76 76 76 76 76 76 76 76 76 83 83 83 83 83 83 3 4 3 4 3 4 12 52 12 52 12 52 12 52 15 46 15 46 15 46 15 46 27 28 27 28 27 28 31 32 31 32 31 32 31 32 5 15 5 15 6 12 6 12 7 8 7 8 14 16 14 16 7 9 7 9 11 13 11 13 6 10 6 10 5 10 5 10 4 13 4 13 49 53 54 49 53 54 49 49 50 51 52 3 16 3 16 43 47 48 43 47 48 43 43 44 45 46 22 28 22 28 23 24 23 24 18 29 18 29 23 25 23 25 17 29 17 29 29 32 29 32 21 26 21 26 20 26 20 26 1 28 1 28 1 27 1 27 30 35 30 35 33 34 33 34 28 35 28 35 36 39 36 39 36 37 36 37 35 38 35 38 40 41 40 41 33 38 33 38 84 84 84 14 47 48 14 47 48 14 47 48 67 70 85 11 53 54 11 53 54 11 53 54 57 58 57 58 57 58 68 84 68 84 68 84 71 72 84 71 72 84 71 72 84 59 60 59 60 61 62 61 62 63 64 63 64 63 65 63 65 61 66 61 66 59 66 59 66 45 70 85 45 70 85 73 74 75 73 74 75 73 74 75 76 77 78 76 77 78 76 77 78 45 67 85 45 67 85 45 67 85 79 80 83 79 80 83 79 80 83 81 82 83 81 82 83 81 82 83 76 76 76 73 73 73 -179.9199 -3.6632 2.4016 178.6582 -89.7429 86.5138 2.7936 179.9908 7.9048 -174.8981 -169.1173 8.0799 -89.9033 87.2938 -1.8759 179.2234 -6.9817 174.1176 170.063 -8.8377 90.3855 -88.5151 -94.325 87.4534 87.0245 -91.1972 177.5227 -0.6989 -0.6816 179.9183 76.1136 -103.2864 -77.8166 102.7833 -179.7217 0.8782 177.0908 -2.3665 0.9052 -178.5521 -175.9934 3.6679 0.1813 179.8426 -1.3186 178.2773 178.0243 -2.3797 0.647 -179.7734 -178.7543 0.8252 -0.7885 179.8711 179.6219 0.2815 -1.0809 178.8735 178.5454 -1.5002 0.6859 -179.6458 -178.9024 0.7659 0.3325 -179.3355 179.6611 -0.0069 -1.8245 178.2188 -179.8547 0.1885 -178.5219 -57.6632 60.7525 -1.2084 119.6502 -121.934 -178.9448 1.0105 119.2045 -122.991 -1.6525 1.2697 -178.3323 -179.506 0.8919 176.4048 -63.5338 55.3077 -2.5429 117.5185 -123.64 -178.2475 1.3398 118.264 -123.1086 -2.7927 -0.1007 179.8974 179.9072 -0.0947 179.5638 -0.3754 -0.4448 179.616 -178.994 0.3407 1.0123 -179.6531 0.2147 -179.8987 -179.5565 0.3302 -0.9018 179.8851 178.8861 -0.327 -0.1793 178.3519 179.8189 -1.6498 -0.2222 179.9682 179.7152 -0.0945 0.3562 -179.8308 -179.5287 0.2843 -178.7988 -0.4321 0.4749 178.8416 179.1933 0.3777 0.3965 -178.4191 -178.1689 1.5594 0.3387 -179.933 -179.277 0.7327 0.1202 -179.8701 -0.9248 179.3457 179.6057 -0.1238 -0.049 179.9162 179.9418 -0.093 -179.6515 0.3125 0.0492 -179.9867 -0.0297 -179.9968 -179.9948 0.0381 -0.2936 179.7337 179.673 -0.2996 0.0293 179.9956 -179.9352 0.0311 46.5074 163.3042 -68.0128 3.1847 -114.6777 121.9328 -113.5447 128.5928 5.2034 119.6154 1.753 -121.6365 -27.5942 135.1316 -118.5996 1.711 -116.7296 120.2907 -114.966 126.5934 3.6136 118.8166 0.376 -122.6037 -8.3595 172.3317 -175.175 5.5161 71.0096 -108.2993 5.8732 178.03 172.7327 -15.1105 -138.3162 33.8406 94.4033 -25.0985 -141.7063 -165.6247 74.8735 -41.7343 -29.1775 -148.6792 94.7129 -179.6881 1.224 -0.3687 -179.4566 179.7969 0.025 0.4508 -179.3211 -0.3085 -179.9449 178.7638 -0.8725 0.1449 -179.4477 179.9168 0.3242 0.9089 -179.5409 -179.4561 0.0941 -0.8245 179.6252 178.7664 -0.7839 104.0791 -65.0151 -176.3087 -82.0313 108.8745 -2.4192 -77.3307 166.26 50.5169 43.2536 -73.1556 171.1013 -141.5897 102.0011 -13.742 61.0703 179.5347 -61.8308 -44.1135 74.351 -167.0145 140.7988 -100.7368 17.8977 -137.2136 28.2737 128.5585 -60.5602 104.9272 -154.7881 114.2466 -80.2661 20.0187 -167.8269 73.0081 -49.1469 -52.9698 -172.1348 65.7101 64.8097 -54.3553 -176.5104 171.0531 -70.1472 52.3087 52.3333 171.133 -66.4111 -66.4854 52.3143 174.7702 60.5924 -178.7648 -60.1629 -62.9292 176.6279 58.1146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01352 0.00042 0.00047 0.00158 0.00217 0.00273 0.00299 0.00328 0.00383 0.00415 0.00500 0.00608 0.00644 0.00683 0.00781 0.00865 0.00876 0.00919 0.00946 0.00968 0.01082 0.01151 0.01182 0.01244 0.01325 0.01433 0.01505 0.01534 0.01645 0.01700 0.01713 0.01728 0.01737 0.01750 0.01816 0.01819 0.01877 0.01891 0.01910 0.01969 0.02034 0.02051 0.02064 0.02141 0.02162 0.02194 0.02217 0.02251 0.02262 0.02341 0.02426 0.02444 0.02497 0.02534 0.02594 0.02697 0.02716 0.02727 0.02855 0.02920 0.02947 0.02988 0.03005 0.03025 0.03083 0.03309 0.03539 0.03712 0.03738 0.03983 0.04035 0.04186 0.04286 0.04324 0.04359 0.04456 0.04507 0.04788 0.04826 0.04867 0.04994 0.05301 0.05393 0.05632 0.05688 0.06206 0.06396 0.06445 0.06868 0.06994 0.07133 0.07207 0.07391 0.07512 0.07942 0.08066 0.08192 0.08969 0.09100 0.09177 0.09237 0.09818 0.09951 0.10033 0.10213 0.10433 0.10592 0.10597 0.10663 0.10680 0.10755 0.10949 0.11122 0.11295 0.11318 0.11328 0.11534 0.11664 0.11713 0.11891 0.11948 0.12039 0.12120 0.12188 0.12358 0.12687 0.13551 0.14945 0.15217 0.15804 0.16303 0.16966 0.17365 0.17659 0.17828 0.18425 0.18495 0.18673 0.19108 0.19149 0.19364 0.19587 0.19811 0.19883 0.19969 0.20725 0.20905 0.21232 0.21276 0.21328 0.22084 0.22141 0.23030 0.23387 0.23539 0.23954 0.23997 0.24471 0.25144 0.25360 0.25496 0.26327 0.26578 0.26593 0.27230 0.27459 0.27959 0.28153 0.28284 0.28754 0.29830 0.30665 0.31419 0.31504 0.31825 0.32123 0.32228 0.32771 0.33091 0.33323 0.33427 0.33447 0.33823 0.33875 0.33880 0.34011 0.34070 0.34183 0.34278 0.34678 0.34857 0.34973 0.35161 0.35272 0.35579 0.35646 0.35791 0.35873 0.36037 0.36109 0.36188 0.36231 0.36447 0.36501 0.36628 0.36663 0.36750 0.36769 0.36874 0.36897 0.36932 0.37055 0.37518 0.37636 0.38021 0.38425 0.38443 0.38747 0.39506 0.40717 0.41286 0.41588 0.41753 0.42066 0.43412 0.43443 0.44027 0.44457 0.44768 0.45601 0.46378 0.46637 0.46951 0.47204 0.47301 0.47632 0.50468 0.51479 0.51789 0.52014 0.52369 0.53208 0.53374 0.55198 0.64388 0.75799 0.80379 0.82042 5.07913 R67 R80 D269 D268 D272 1 0.46730 0.46118 -0.28213 -0.21618 -0.20806 D267 A139 A141 D210 D271 Angle between quadratic step and forces= 85.79 degrees. 1 2 0.00030104 0.00000012 0.00000003 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 3.86210 3.95016 3.92741 3.77506 3.77059 2.54601 2.54530 2.63743 2.76583 2.63573 2.76446 2.64547 2.05857 2.64622 2.05897 2.06162 2.45828 2.76935 2.50470 2.75401 2.45984 2.76922 2.50346 2.75694 2.59824 2.69362 2.69965 2.56679 2.61123 3.28400 2.04934 2.61669 2.58245 2.06096 2.72002 2.05831 2.06144 2.58972 2.59459 2.66826 2.64318 2.68973 2.64140 2.05602 2.63598 2.63461 2.79329 2.63761 2.06261 2.05709 2.30912 2.30301 2.07614 2.07085 2.92476 5.11338 2.07972 2.07925 2.07569 2.07501 2.92977 2.08031 2.08027 2.73902 2.63346 2.04966 5.05623 2.67422 2.67440 2.63261 2.05819 2.63087 2.06181 2.64450 2.06490 2.64390 2.06573 2.06333 2.29778 3.06909 2.81286 2.81647 2.57615 2.90953 2.09650 2.07321 2.92597 2.09034 2.08025 2.07630 2.09288 2.65438 2.07558 2.09077 2.65650 1.93256 1.33992 1.34440 1.61987 2.68256 1.81635 1.58503 1.78368 1.61825 1.38476 2.07971 2.08475 2.11683 2.11275 1.91806 2.25232 2.11308 1.91719 2.25290 2.05979 2.09602 2.12735 2.06028 2.09657 2.12628 2.10340 2.08917 2.09060 1.99213 2.40849 1.88180 2.08819 2.14176 2.05323 1.86656 1.99553 2.40511 1.88243 2.08594 2.14566 2.05156 1.86608 2.37179 1.84479 2.06661 2.10930 2.15363 2.02024 2.26677 1.85888 2.15754 2.08599 2.07381 2.12339 2.08783 2.08426 2.11110 2.11019 2.10208 2.07092 2.10632 1.94243 2.23437 1.97110 2.30479 2.00705 2.43733 2.03802 1.80754 2.22790 2.02268 2.03257 2.09482 2.13737 2.05100 1.97211 2.15875 2.15231 2.14499 2.06490 2.07330 2.07826 2.11306 2.09186 2.06342 2.08990 2.12986 2.04929 2.05207 2.18182 1.87509 1.87550 1.81958 1.92427 1.98587 1.97449 1.91584 1.80328 1.90887 1.91674 1.96432 1.97653 1.89194 1.87586 1.87969 1.81919 1.90981 1.98270 1.98836 1.80345 1.91306 1.91652 1.97444 1.97101 1.88389 2.16673 2.05047 2.62758 2.04411 0.97179 1.34311 2.14793 2.08170 2.05349 2.10635 2.07354 2.10318 2.11728 2.08317 2.08273 2.10970 2.08321 2.09026 2.09959 2.08820 2.09537 2.07982 2.10186 2.10148 2.34464 1.95048 1.98127 1.58595 2.04002 1.18278 2.01786 2.11979 2.14226 1.95616 1.83203 1.95282 1.87663 1.96866 1.86823 1.91695 1.89868 1.92681 1.89146 1.93979 1.88914 1.92808 1.89522 1.93489 1.89785 1.87088 1.93678 1.92125 1.89482 1.94263 1.89612 1.87137 1.93722 1.97400 2.14348 2.45419 1.34530 1.66134 1.70675 1.92417 3.15627 3.00041 -3.14019 -0.06394 0.04192 3.11817 -1.56631 1.50995 0.04876 3.14143 0.13796 -3.05255 -2.95165 0.14102 -1.56911 1.52356 -0.03274 3.12804 -0.12185 3.03893 2.96816 -0.15425 1.57753 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3.13018 3.13472 -0.00216 -0.00086 3.14013 3.14058 -0.00162 -3.13552 0.00545 0.00086 -3.14136 -0.00052 -3.14154 -3.14150 0.00067 -0.00513 3.13694 3.13588 -0.00523 0.00051 3.14152 -3.14047 0.00054 0.81181 2.85028 -1.18695 0.05555 -2.00153 2.12808 -1.98176 2.24435 0.09078 2.08765 0.03057 -2.12300 -0.48188 2.35898 -2.06996 0.02952 -2.03768 2.09910 -2.00690 2.20909 0.06268 2.07337 0.00618 -2.14023 -0.14597 3.00764 -3.05739 0.09622 1.23922 -1.89035 0.10254 3.10726 3.01473 -0.26373 -2.41395 0.59077 1.64757 -0.43812 -2.47341 -2.89077 1.30672 -0.72858 -0.50944 -2.59513 1.65276 -3.13620 0.02132 -0.00645 -3.13211 3.13809 0.00047 0.00787 -3.12975 -0.00537 -3.14063 3.12001 -0.01524 0.00253 -3.13195 3.14016 0.00568 0.01586 -3.13358 -3.13209 0.00165 -0.01440 3.13505 3.12005 -0.01369 1.81685 -1.13490 -3.07732 -1.43138 1.90005 -0.04236 -1.34942 2.90201 0.88189 0.75494 -1.27681 2.98625 -2.47114 1.78029 -0.23983 1.06579 3.13334 -1.07925 -0.77002 1.29753 -2.91506 2.45726 -1.75837 0.31222 -2.39540 0.49357 2.24383 -1.05730 1.83167 -2.70125 1.99370 -1.40052 0.34975 -2.92907 1.27429 -0.85771 -0.92439 -3.00421 1.14697 1.13125 -0.94856 -3.08057 2.98553 -1.22420 0.91305 0.91350 2.98696 -1.15898 -1.16028 0.91318 3.05043 1.05747 -3.12010 -1.05011 -1.09833 3.08272 1.01426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000004 0.002299 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.675929e-09 def2SVP (5D, 7F) 970 A 914 A 914 1583 970 192 192 8178.5710182286 85 85 85 1.00e+00 60 T 0.0715668 0.0518750 0.0427211 2 -2817.68965055 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111 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 44. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. There are 258 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 255 vectors produced by pass 0 Test12= 1.39D-13 1.00D-09 XBig12= 1.38D+03 1.46D+01. AX will form 96 AO Fock derivatives at one time. 255 vectors produced by pass 1 Test12= 1.39D-13 1.00D-09 XBig12= 7.15D+02 5.57D+00. 255 vectors produced by pass 2 Test12= 1.39D-13 1.00D-09 XBig12= 8.43D+00 2.36D-01. 255 vectors produced by pass 3 Test12= 1.39D-13 1.00D-09 XBig12= 4.70D-02 1.55D-02. 255 vectors produced by pass 4 Test12= 1.39D-13 1.00D-09 XBig12= 1.56D-04 7.19D-04. 242 vectors produced by pass 5 Test12= 1.39D-13 1.00D-09 XBig12= 2.14D-07 3.20D-05. 78 vectors produced by pass 6 Test12= 1.39D-13 1.00D-09 XBig12= 2.17D-10 1.51D-06. 3 vectors produced by pass 7 Test12= 1.39D-13 1.00D-09 XBig12= 2.18D-13 3.39D-08. 1 vectors produced by pass 8 Test12= 1.39D-13 1.00D-09 XBig12= 2.30D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1599 with 258 vectors. Isotropic polarizability for W= 0.000000 556.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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-0.02805 -0.02600 -0.02271 -0.01910 -0.01501 -0.01212 -0.01012 -0.00848 -0.00680 -0.00378 0.00416 0.00721 0.01025 0.01404 0.01596 0.01818 0.02210 0.02702 0.02881 0.03422 0.03523 0.03784 0.03899 0.04020 0.04524 0.04623 0.04998 0.05171 0.05491 0.05726 0.05773 0.06227 0.06446 0.06837 0.07021 0.07621 0.07697 0.07783 0.08197 0.08400 0.08777 0.09042 0.09499 0.10015 0.10368 0.10757 0.11226 0.11644 0.12026 0.12224 0.12626 0.13136 0.13386 0.14041 0.14927 0.14965 0.15412 0.15702 0.15957 0.16662 0.16902 0.17422 0.17905 0.18300 0.18692 0.18913 0.19147 0.19463 0.19653 0.20183 0.20627 0.21158 0.21408 0.21682 0.22298 0.22897 0.23085 0.23333 0.24208 0.24291 0.24843 0.25646 0.25939 0.26172 0.26592 0.26917 0.27774 0.28154 0.28582 0.29642 0.29916 0.30256 0.30731 0.31026 0.31413 0.31597 0.31828 0.32068 0.32749 0.33117 0.33409 0.34095 0.34303 0.34461 0.34767 0.35016 0.35358 0.35567 0.35776 0.35961 0.36081 0.36303 0.36488 0.36536 0.36836 0.37306 0.37404 0.37944 0.38137 0.38816 0.39118 0.39227 0.39447 0.39785 0.40160 0.40458 0.40789 0.40843 0.41100 0.41628 0.42076 0.42461 0.42551 0.42721 0.43159 0.44102 0.44280 0.44378 0.44741 0.45396 0.45483 0.45603 0.46148 0.46526 0.47169 0.47422 0.47968 0.48189 0.48639 0.48939 0.49304 0.49661 0.50143 0.50270 0.50419 0.50612 0.50666 0.51432 0.51883 0.52110 0.52211 0.52309 0.52509 0.52985 0.53172 0.53514 0.53553 0.53713 0.54157 0.54339 0.54690 0.54834 0.54954 0.55193 0.55328 0.55493 0.55630 0.56016 0.56102 0.56581 0.56839 0.57191 0.57263 0.57585 0.57727 0.57887 0.58034 0.58221 0.58349 0.58820 0.59327 0.59361 0.59607 0.59802 0.60148 0.60390 0.60532 0.60770 0.60906 0.60949 0.61348 0.61535 0.61943 0.62402 0.62460 0.63004 0.63091 0.63384 0.63517 0.63750 0.64185 0.64568 0.65073 0.65398 0.65875 0.66247 0.66424 0.66733 0.67382 0.67753 0.67868 0.67914 0.68286 0.68503 0.68713 0.69329 0.69633 0.69697 0.70118 0.70335 0.71259 0.71554 0.71948 0.72283 0.73050 0.73609 0.74199 0.74534 0.74929 0.75293 0.75668 0.75836 0.76327 0.76926 0.77478 0.77785 0.78634 0.79894 0.80117 0.80728 0.81455 0.82211 0.83260 0.83405 0.83805 0.84569 0.84824 0.84862 0.85544 0.86188 0.86561 0.86626 0.86740 0.87345 0.88166 0.88732 0.89470 0.91008 0.91452 0.91599 0.91841 0.91997 0.92405 0.93630 0.94242 0.94329 0.94973 0.95955 0.96400 0.97259 0.97619 0.98555 0.99034 0.99443 0.99711 1.00184 1.00538 1.01585 1.01792 1.02596 1.03260 1.03468 1.03795 1.04381 1.04694 1.05596 1.06333 1.06721 1.07509 1.08965 1.09501 1.09612 1.10079 1.10758 1.11195 1.12129 1.12229 1.13188 1.13475 1.13695 1.14052 1.14256 1.14445 1.14554 1.14752 1.14936 1.15510 1.16054 1.16609 1.17421 1.17476 1.17933 1.18493 1.18769 1.19294 1.19825 1.20449 1.20738 1.21145 1.21680 1.21925 1.22451 1.22611 1.22954 1.23477 1.23838 1.24333 1.24740 1.24840 1.25711 1.26157 1.26711 1.27662 1.27921 1.28604 1.29207 1.29662 1.30612 1.31329 1.32158 1.32719 1.33262 1.33684 1.34758 1.35145 1.35426 1.36167 1.37020 1.37570 1.38703 1.39204 1.39457 1.40507 1.41059 1.41312 1.42536 1.42717 1.43627 1.44684 1.45286 1.45697 1.46423 1.47043 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1.98424 1.98760 1.99243 1.99964 2.00353 2.00569 2.01453 2.01770 2.02376 2.03501 2.03675 2.04233 2.04762 2.04928 2.05986 2.06427 2.06752 2.07443 2.07872 2.07970 2.08944 2.09839 2.10158 2.11279 2.11590 2.11794 2.13107 2.13324 2.13651 2.14996 2.15365 2.15695 2.16357 2.17221 2.17850 2.18191 2.18405 2.18620 2.19426 2.19520 2.19957 2.20828 2.21215 2.21608 2.21736 2.21920 2.22623 2.23468 2.24127 2.24227 2.24952 2.24998 2.26125 2.26990 2.27015 2.27553 2.27893 2.28903 2.29077 2.29618 2.29898 2.30448 2.30714 2.31212 2.31489 2.32288 2.32429 2.32558 2.33141 2.33522 2.34750 2.37267 2.38295 2.38512 2.39382 2.39962 2.41451 2.42399 2.43244 2.44049 2.44342 2.44736 2.45753 2.46457 2.47214 2.48016 2.48223 2.48999 2.49757 2.50110 2.51173 2.52631 2.52945 2.53317 2.53638 2.54282 2.54324 2.54462 2.55099 2.55188 2.55754 2.56257 2.57386 2.57720 2.58249 2.58643 2.58950 2.59958 2.60113 2.60782 2.61326 2.62035 2.62930 2.63038 2.63615 2.64300 2.64556 2.65142 2.65355 2.65715 2.65869 2.65930 2.66489 2.67298 2.68056 2.69530 2.70098 2.70865 2.71350 2.72001 2.72303 2.72975 2.73109 2.73358 2.74384 2.75495 2.76123 2.77681 2.77808 2.79103 2.79819 2.80250 2.80646 2.81491 2.81998 2.82393 2.83744 2.83887 2.84870 2.85848 2.86102 2.87776 2.88066 2.88170 2.88796 2.88900 2.89284 2.91445 2.92726 2.93057 2.94200 2.94528 2.94943 2.95450 2.97785 2.98484 2.98692 2.99765 3.01100 3.02194 3.03149 3.03323 3.03721 3.04072 3.05204 3.06501 3.07378 3.09985 3.11225 3.12724 3.15784 3.18097 3.18489 3.22028 3.22773 3.23437 3.24953 3.26549 3.28266 3.28652 3.35027 3.35549 3.40174 3.42429 3.46826 3.47178 3.52398 3.52929 3.54267 3.57580 3.62146 3.70951 3.72029 45.28747 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 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 Ru N C C C C C H H H N C O N C O C C C C C H C H H H N N C C C C C H C C H H N O O Cl C H H C H H C H H C H H C C C C C H C H C H H H C O H C C C C H H C H H H H H H O N H 0.117518 -0.231168 0.110154 0.114216 0.035434 0.031219 0.066848 0.022995 0.018470 0.026779 -0.317241 0.253428 -0.280315 -0.319440 0.249510 -0.287232 0.141402 0.118966 0.016584 0.023919 0.017540 0.028167 0.043927 0.015362 0.014685 0.024629 -0.156438 -0.138485 0.134621 0.051120 -0.143201 0.186299 0.215539 0.007032 -0.053138 -0.043334 -0.017977 0.015232 0.228695 -0.241463 -0.227082 -0.039808 0.212997 0.056029 0.039097 0.128106 0.045559 0.060081 0.195902 0.052652 0.059810 0.121010 0.063728 0.052938 -0.035100 0.100590 -0.029465 -0.038919 0.030928 0.002277 0.015903 -0.035200 0.012508 -0.005158 -0.020589 -0.004118 0.047306 -0.230932 -0.023344 -0.274882 0.113134 0.114953 0.237549 0.047236 0.006488 0.223237 0.059363 0.036690 0.024761 0.006741 0.036539 0.019111 -0.372758 -0.119406 0.132681 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 17 18 19 20 21 23 27 28 29 30 31 32 33 35 36 39 40 41 42 43 46 49 52 55 56 57 58 59 61 63 67 68 70 71 72 73 76 83 84 Ru N C C C C C N C O N C O C C C C C C N N C C C C C C C N O O Cl C C C C C C C C C C C C O C C C C C O N 0.117518 -0.231168 0.110154 0.114216 0.058429 0.049689 0.093627 -0.317241 0.253428 -0.280315 -0.319440 0.249510 -0.287232 0.141402 0.118966 0.044751 0.039281 0.032225 0.068556 -0.156438 -0.138485 0.134621 0.051120 -0.136169 0.186299 0.215539 -0.071115 -0.028102 0.228695 -0.241463 -0.227082 -0.039808 0.308123 0.233745 0.308364 0.237677 -0.058443 0.100590 -0.027189 -0.074119 0.025769 -0.004686 0.008390 0.047306 -0.230932 -0.274882 0.166857 0.211006 0.269051 0.278888 -0.372758 0.013275 1.00000 563.713 -6.952 646.029 27.097 -13.263 458.311 885.867 -21.806 1241.333 66.038 -25.895 869.264 -195.9112 -2.6717 -1.1242 -0.0012 0.0010 0.0011 3.0277 11.0760 18.2012 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -195.9112 11.0657 18.2000 23.2258 24.8938 28.7213 36.9978 37.9586 40.8088 43.5515 48.8186 51.2566 69.2977 71.5861 73.0586 75.7903 84.4066 97.4105 98.6729 106.7722 110.2141 115.0955 126.3324 133.7955 138.0656 148.8629 153.7721 159.1511 167.8939 185.7887 197.4566 205.9061 212.4022 230.7682 233.4709 248.7951 249.9865 259.2543 269.1972 279.3943 289.7240 312.4332 315.4392 333.1076 338.6861 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2817.6896506 8.231E-9 2.127E-6 0.6579107 0.7021253 -2816.9875253 -2816.9865811 -2817.1131114 -9.5299872,6.1527727,3.3772145,-23.2005101,20.8718061,10.5093454 C01 [X(C37H33Cl1N7O6Ru1)] 1.2601274 3.3280171 -0.3295769 -0.7632509 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