Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 11-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 27 27 (6D, 7F) 6-31G(d) RM062X 6-31G(d) FTS # opt=(calcfc,ts,modredundant,noeigen) freq 6-31g(d) nosymm m062x 200.5035 1 1 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;26;27;3;4;5;7;8;9;14;16;18;20;22;24/rA:27nC0C0H0H0H0C0H0H0H0B0B0B0N0H0N0H0N0H0N0H0N0H0N0H0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0143,-.0187,-.1968;-.3723,.1696,-1.7355;-1.3117,-.281,-2.0482;.4462,-.397,-2.2019;-.3012,1.2079,-2.0503;-.6924,.3674,1.6576;-1.0795,-.5896,1.9828;-1.332,1.1831,2.0242;.3178,.5747,1.9975;-.0593,-1.5647,.0449;1.3165,.7962,-.0568;-1.5304,.8788,.2089;2.4309,-.0946,-.1508;3.4228,.1048,-.1076;1.1305,2.2042,-.0496;1.8091,2.9498,.0353;-1.259,2.2549,-.0304;-1.6736,2.934,-.6557;-2.6408,-.0152,.0514;-3.5651,.2369,-.2789;-1.3948,-2.0625,.1011;-1.7715,-2.985,.2737;1.2277,-2.1187,.1611;1.5768,-3.0677,.1824;2.229,-1.2591,.6618;-.0806,2.7234,.5483;-2.3917,-1.2998,-.5414; /home/william/g16/g16 Output=/home/william/Working/P16_SigmaAllyl/m062x/BOCH2/BNHO/tsDyo_sA_CH3_BNHO_3_c2v_fr.log chk=tsDyo_sA_CH3_BNHO_3_c2v_fr.chk # opt=(calcfc,ts,modredundant,noeigen) freq 6-31g(d) nosymm m062x 1/5=1,10=4,11=1,18=120,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-55,140=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=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mpw The following ModRedundant input section has been read: B 1 6 F B 6 12 F 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 1 1 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 13 15 15 17 17 19 19 21 21 23 23 2 6 10 11 12 3 4 5 7 8 9 12 21 23 13 15 17 19 14 25 16 26 18 26 20 27 22 27 24 25 1.591 2.0118 1.5654 1.5667 1.8079 1.0879 1.0993 1.0873 1.0823 1.0995 1.0859 1.75 1.4264 1.406 1.4298 1.4203 1.4229 1.4342 1.0126 1.4342 1.0117 1.447 1.0119 1.3939 1.0134 1.4366 1.0113 1.41 1.0114 1.4114 calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 10 10 11 1 1 1 3 3 4 7 7 7 8 8 9 1 1 21 1 1 13 1 1 1 6 6 17 11 11 14 11 11 16 12 12 18 12 12 20 10 10 22 10 10 24 13 15 19 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 26 27 10 11 12 11 12 12 3 4 5 4 5 5 8 9 12 9 12 12 21 23 23 13 15 15 6 17 19 17 19 19 14 25 25 16 26 26 18 26 26 20 27 27 22 27 27 24 25 25 23 17 21 105.0545 102.4745 88.2543 121.6176 115.5624 115.7292 115.0408 100.4724 112.23 107.9079 111.6426 108.7086 110.3497 114.0458 109.6249 107.166 77.3357 130.4558 112.187 112.0621 135.7496 109.3982 113.8789 136.0611 68.8451 106.4011 108.3772 109.2962 106.2303 137.0579 129.637 111.0293 105.8784 130.0232 117.8673 105.2091 132.4375 114.6177 112.1643 125.9411 117.9308 104.2443 132.3634 117.0854 107.9259 133.4232 116.0204 108.6151 113.1635 114.5425 114.7245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 10 10 11 11 11 12 12 12 2 2 11 11 12 12 2 2 10 10 12 12 2 2 2 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 1 1 23 23 1 1 21 21 1 1 15 15 1 1 13 13 1 1 6 6 19 19 1 1 6 6 17 17 11 14 11 16 12 18 12 20 10 22 10 24 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 15 15 17 17 19 19 21 21 23 23 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 23 23 23 23 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 26 26 26 26 27 27 27 27 25 25 3 4 5 3 4 5 3 4 5 21 23 21 23 21 23 13 15 13 15 13 15 6 17 19 6 17 19 6 17 19 1 17 19 1 17 19 1 17 19 22 27 22 27 24 25 24 25 14 25 14 25 16 26 16 26 18 26 18 26 18 26 20 27 20 27 20 27 23 23 17 17 15 15 21 21 19 19 13 13 55.1871 -60.3751 -175.7111 -176.824 67.6138 -47.7222 -60.8427 -176.4049 68.2591 -75.1339 105.2216 169.5092 -10.1353 20.2416 -159.4029 -97.0934 75.1136 19.5592 -168.2337 168.7792 -19.0138 178.8044 -76.3947 78.0124 72.9332 177.7341 -27.8589 -78.1808 26.62 -178.9729 -93.2381 166.0833 10.6154 159.4077 58.7292 -96.7388 57.5235 -43.1551 161.3769 -177.408 23.4856 2.1198 -156.9866 -169.489 28.5041 10.9827 -151.0241 179.5362 -46.1098 9.8293 144.1833 179.4332 33.1744 -11.1881 -157.447 119.3998 -49.487 -167.7899 23.3233 -23.6052 167.508 -145.1001 -8.3528 142.3192 -80.9336 -2.5654 134.1819 70.1589 -144.7653 -58.6165 147.5376 69.4045 -101.7598 55.3536 -159.5616 -66.3884 129.6903 -60.2109 133.4834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 27 1.00e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00223 0.00292 0.00297 0.00373 0.00455 0.00566 0.00664 0.00924 0.00984 0.01319 0.01373 0.01573 0.01679 0.02026 0.02490 0.02732 0.03313 0.03500 0.04160 0.05111 0.05192 0.05829 0.07021 0.07512 0.07915 0.09026 0.09274 0.09835 0.10156 0.10438 0.10651 0.11016 0.11938 0.12337 0.12980 0.14085 0.14635 0.15082 0.15452 0.16058 0.16722 0.18113 0.19209 0.19411 0.21244 0.22128 0.23522 0.25056 0.26675 0.27592 0.29545 0.30476 0.31929 0.32793 0.33269 0.33894 0.34095 0.34618 0.35057 0.36672 0.37011 0.37042 0.38120 0.40824 0.41737 0.43759 0.46935 0.47083 0.47149 0.47404 0.47447 0.47465 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 2.059988530e-03 -1.32981546e-08 Linear search 1 2 1 0.00019284 0.00000008 0.00000005 0.00000011 0.00000006 0.00000002 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 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 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 3.00704 3.80179 2.95850 2.96110 3.41558 2.05570 2.07739 2.05463 2.04531 2.07746 2.05236 3.30702 2.69531 2.65716 2.70146 2.68410 2.68903 2.70990 1.91355 2.70973 1.91197 2.73519 1.91234 2.63392 1.91512 2.71411 1.91113 2.66464 1.91129 2.66763 1.83402 1.78877 1.53988 2.12292 2.01672 2.01956 2.00708 1.75331 1.95955 1.88381 1.94871 1.89688 1.92725 1.98937 1.91174 1.87089 1.35112 2.27819 1.95816 1.95568 2.36932 1.90926 1.98743 2.37504 1.20176 1.85834 1.89173 1.90803 1.85409 2.39086 2.26446 1.93807 1.84887 2.26877 2.05632 1.83588 2.30955 1.99952 1.95869 2.19744 2.05931 1.81952 2.30992 2.04418 1.88336 2.32891 2.02413 1.89556 1.97567 1.99938 2.00296 0.96087 -1.05613 -3.06877 -3.08778 1.17840 -0.83424 -1.06392 -3.08092 1.18962 -1.31091 1.83670 2.95802 -0.17755 0.35336 -2.78222 -1.69615 1.31001 0.34081 -2.93622 2.94466 -0.33236 3.11983 -1.33412 1.36066 1.27174 3.10098 -0.48742 -1.36537 0.46387 -3.12453 -1.62946 2.89522 0.18336 2.77807 1.01956 -1.69230 0.99815 -0.76035 2.81097 -3.09646 0.40946 0.03714 -2.74013 -2.96043 0.49846 0.18914 -2.63515 3.12997 -0.80363 0.16732 2.51691 3.12926 0.58070 -0.19698 -2.74554 2.07302 -0.86244 -2.93874 0.40898 -0.42374 2.92398 -2.53075 -0.14316 2.48542 -1.41017 -0.04194 2.34565 1.22449 -2.52257 -1.02534 2.57596 1.21126 -1.76614 0.96255 -2.78811 -1.15638 2.26562 -1.05184 2.33114 -0.00000 -0.00688 -0.00015 0.00011 -0.00288 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.01202 -0.00002 0.00002 -0.00001 -0.00008 -0.00013 -0.00009 -0.00000 0.00006 -0.00000 -0.00055 -0.00000 0.00007 0.00000 -0.00031 0.00000 0.00035 -0.00000 0.00003 -0.00018 -0.00017 0.00002 0.00003 -0.00003 0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00005 -0.00004 -0.00424 0.00093 0.00064 0.00074 0.00090 -0.00085 -0.00004 0.00006 0.00002 0.00021 -0.00067 0.00032 0.00012 -0.00044 0.00039 -0.00021 -0.00003 0.00046 -0.00008 0.00026 -0.00016 -0.00005 0.00010 -0.00001 -0.00019 0.00066 -0.00110 0.00004 0.00004 0.00004 -0.00010 -0.00010 -0.00010 0.00008 0.00008 0.00008 0.00014 0.00005 0.00050 0.00040 0.00007 -0.00002 -0.00001 -0.00008 -0.00037 -0.00044 -0.00000 -0.00007 0.00003 -0.00032 0.00037 0.00022 -0.00013 0.00057 -0.00013 -0.00049 0.00021 0.00003 0.00044 -0.00043 0.00003 0.00044 -0.00043 0.00004 0.00045 -0.00042 0.00004 -0.00001 0.00016 0.00011 0.00002 -0.00012 -0.00011 -0.00025 -0.00001 0.00006 0.00007 0.00015 -0.00006 0.00019 -0.00015 0.00010 0.00171 0.00125 -0.00246 -0.00292 -0.00023 -0.00070 -0.00180 -0.00125 0.00239 0.00294 0.00022 0.00077 0.00006 0.00008 -0.00025 -0.00011 -0.00086 -0.00123 0.00067 0.00089 0.00023 0.00020 -0.00003 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.001200 YES YES YES YES 1.525298e-07 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 1 1 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 13 15 15 17 17 19 19 21 21 23 23 2 6 10 11 12 3 4 5 7 8 9 12 21 23 13 15 17 19 14 25 16 26 18 26 20 27 22 27 24 25 1.5913 2.0118 1.5656 1.5669 1.8074 1.0878 1.0993 1.0873 1.0823 1.0993 1.0861 1.75 1.4263 1.4061 1.4295 1.4204 1.423 1.434 1.0126 1.4339 1.0118 1.4474 1.012 1.3938 1.0134 1.4362 1.0113 1.4101 1.0114 1.4116 -DE/DX = 0.0|-DE/DX = -0.0069|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0029|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 10 10 11 1 1 1 3 3 4 7 7 7 8 8 9 1 1 21 1 1 13 1 1 1 6 6 17 11 11 14 11 11 16 12 12 18 12 12 20 10 10 22 10 10 24 13 15 19 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 26 27 10 11 12 11 12 12 3 4 5 4 5 5 8 9 12 9 12 12 21 23 23 13 15 15 6 17 19 17 19 19 14 25 25 16 26 26 18 26 26 20 27 27 22 27 27 24 25 25 23 17 21 105.0815 102.4892 88.2287 121.6346 115.5497 115.712 114.9972 100.4572 112.2739 107.9346 111.653 108.6831 110.4234 113.9828 109.5347 107.1942 77.4133 130.5305 112.1943 112.0522 135.7522 109.3927 113.8714 136.0795 68.8556 106.4748 108.388 109.3222 106.2317 136.9862 129.744 111.0432 105.9324 129.9907 117.8187 105.188 132.3274 114.5643 112.2244 125.9041 117.9896 104.2511 132.3487 117.1231 107.9083 133.4365 115.9739 108.6076 113.1975 114.5561 114.7614 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0042|-DE/DX = 0.0009|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = 0.0009|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0011 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 10 10 10 11 11 11 12 12 12 2 2 11 11 12 12 2 2 10 10 12 12 2 2 2 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 1 1 23 23 1 1 21 21 1 1 15 15 1 1 13 13 1 1 6 6 19 19 1 1 6 6 17 17 11 14 11 16 12 18 12 20 10 22 10 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 15 15 17 17 19 19 21 21 23 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 23 23 23 23 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 26 26 26 26 27 27 27 27 25 3 4 5 3 4 5 3 4 5 21 23 21 23 21 23 13 15 13 15 13 15 6 17 19 6 17 19 6 17 19 1 17 19 1 17 19 1 17 19 22 27 22 27 24 25 24 25 14 25 14 25 16 26 16 26 18 26 18 26 18 26 20 27 20 27 20 27 23 23 17 17 15 15 21 21 19 19 13 55.054 -60.512 -175.8278 -176.9169 67.5172 -47.7986 -60.958 -176.5239 68.1602 -75.1097 105.235 169.4822 -10.1731 20.2458 -159.4094 -97.1822 75.0582 19.5268 -168.2329 168.7167 -19.0429 178.7529 -76.4394 77.9602 72.8656 177.6732 -27.9272 -78.2298 26.5778 -179.0226 -93.3611 165.8842 10.5058 159.1714 58.4167 -96.9617 57.1897 -43.5651 161.0565 -177.4141 23.4601 2.128 -156.9978 -169.6204 28.5597 10.837 -150.9829 179.334 -46.0446 9.587 144.2084 179.2933 33.2717 -11.2863 -157.308 118.7755 -49.4143 -168.3774 23.4328 -24.2783 167.5319 -145.0013 -8.2024 142.4042 -80.797 -2.4031 134.3958 70.1581 -144.5324 -58.7474 147.5916 69.4 -101.1923 55.15 -159.7469 -66.2557 129.8106 -60.266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0017|-DE/DX = 0.0012|-DE/DX = -0.0025|-DE/DX = -0.0029|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0018|-DE/DX = -0.0013|-DE/DX = 0.0024|-DE/DX = 0.0029|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0012|-DE/DX = 0.0007|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.5035 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3.730029 1.011324 0.000000 2.465999 3.376263 3.834088 3.028026 4.278811 3.478730 3.315121 4.573565 3.378793 1.406107 2.924882 4.073179 2.375622 3.135791 4.329713 5.103554 5.035509 5.880382 4.404856 5.358462 2.623867 3.123715 0.000000 3.460302 4.239274 4.591689 3.757477 5.178570 4.371764 4.055055 5.468823 4.253084 2.226140 3.880616 5.022523 3.111849 3.681627 5.296507 6.024094 6.035449 6.873739 5.208182 6.129919 3.138225 3.350414 1.011413 0.000000 2.702699 3.815597 4.563982 3.482569 4.456311 3.487322 3.626358 4.524733 2.960294 2.389254 2.360479 4.347031 1.433928 1.969437 3.702306 4.275425 4.999113 5.874158 5.062316 6.056640 3.753440 4.373634 1.411649 1.981632 0.000000 2.842067 3.438593 4.158304 4.191695 3.017233 2.675150 3.745719 2.469877 2.626340 4.317152 2.455854 2.369934 3.838397 4.423923 1.447398 1.971287 1.393810 2.008426 3.780726 4.358263 4.982488 5.959169 5.030380 6.034288 4.603918 0.000000 2.723436 2.769506 2.115887 3.412358 3.596909 3.239698 2.929156 3.726193 4.156972 2.420002 4.288202 2.460161 4.987362 5.998385 4.993399 6.004091 3.766509 4.294350 1.436245 1.951022 1.410068 1.971818 3.777383 4.405133 4.775043 4.766125 0.000000 0.8082944 0.7845791 0.4823561 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=523174271. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 1.27D-14 1.19D-09 XBig12= 7.87D-02 9.04D-02. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.27D-14 1.19D-09 XBig12= 1.14D-02 1.87D-02. 78 vectors produced by pass 2 Test12= 1.27D-14 1.19D-09 XBig12= 2.34D-04 3.75D-03. 78 vectors produced by pass 3 Test12= 1.27D-14 1.19D-09 XBig12= 2.02D-06 2.76D-04. 78 vectors produced by pass 4 Test12= 1.27D-14 1.19D-09 XBig12= 1.02D-08 1.12D-05. 78 vectors produced by pass 5 Test12= 1.27D-14 1.19D-09 XBig12= 3.95D-11 5.87D-07. 73 vectors produced by pass 6 Test12= 1.27D-14 1.19D-09 XBig12= 1.13D-13 2.57D-08. 3 vectors produced by pass 7 Test12= 1.27D-14 1.19D-09 XBig12= 1.67D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 544 with 84 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 1 1 1 6 1 1 1 5 5 5 7 1 7 1 7 1 7 1 7 1 7 1 8 8 8 -0.004364287 0.002380244 0.011880940 -0.000036081 0.000099561 -0.000124596 -0.000014321 0.000033502 0.000062744 0.000012890 0.000017827 0.000009381 0.000007128 -0.000014846 -0.000052383 0.011449996 -0.006823464 0.000785410 0.000055840 -0.000092069 -0.000026738 0.000009009 -0.000048449 -0.000011108 0.000121055 -0.000020683 -0.000002954 -0.000064869 -0.000027798 0.000139615 0.000070999 0.000060393 -0.000003153 -0.007222273 0.004573276 -0.012633822 0.000067628 0.000075680 0.000088098 0.000004267 -0.000005388 -0.000048633 0.000081338 -0.000038930 -0.000045640 0.000010915 0.000007517 0.000010269 -0.000044608 0.000071945 -0.000065654 -0.000041113 -0.000076671 -0.000040634 0.000011279 -0.000204720 -0.000118243 -0.000000155 0.000057138 -0.000028568 0.000005602 -0.000004061 -0.000050590 0.000011407 -0.000005260 0.000004489 0.000015098 -0.000124867 -0.000001731 0.000000123 -0.000013795 0.000003135 -0.000063690 0.000089679 -0.000066253 -0.000050273 -0.000085935 0.000132821 -0.000032903 0.000120175 0.000203799 0.012633822 0.002669369 7 -749.479449060 PT5969S 2026-03-11T16:19:04.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 11 12 13 15 17 19 21 23 25 26 27 C C C B B B N N N N N N O O O -0.309970 0.175704 0.301730 0.624728 0.639987 0.574648 -0.038614 -0.039912 -0.003737 -0.020198 -0.030788 0.010926 -0.296964 -0.291059 -0.296482 1.00000 -14.95442 -14.95024 -14.94991 -14.94138 -10.75635 -10.73305 -10.70813 -7.26840 -7.21850 -7.21524 -1.38694 -1.38266 -1.36995 -1.14933 -1.14113 -1.12454 -1.07773 -1.00258 -0.99668 -0.99150 -0.97606 -0.86529 -0.82630 -0.81893 -0.77777 -0.77487 -0.76428 -0.73885 -0.73276 -0.72420 -0.71801 -0.69787 -0.68528 -0.68083 -0.66911 -0.65569 -0.64281 -0.63351 -0.60833 -0.56810 -0.56489 -0.55588 -0.54730 -0.53900 -0.51615 -0.50154 -0.47295 -0.46170 -0.44024 -0.42719 -0.20686 -0.10063 -0.08958 -0.06598 -0.03571 -0.02708 -0.01850 -0.00921 0.00209 0.00963 0.02119 0.02626 0.03207 0.03731 0.04535 0.05753 0.06576 0.07422 0.08364 0.09945 0.11084 0.12442 0.14429 0.16009 0.17397 0.19050 0.20440 0.21016 0.21680 0.27725 0.28725 0.32644 0.35577 0.37668 0.39411 0.40106 0.41386 0.42870 0.44202 0.45090 0.46862 0.47574 0.48674 0.50225 0.53637 0.56422 0.58071 0.58890 0.60183 0.61985 0.63448 0.64160 0.66085 0.67356 0.68325 0.69492 0.70201 0.72676 0.73505 0.75253 0.76030 0.76793 0.77210 0.77728 0.78663 0.79173 0.79659 0.81125 0.81288 0.82739 0.83201 0.84198 0.84612 0.85745 0.87215 0.89146 0.90334 0.92247 0.93498 0.95793 0.96725 0.98102 0.98924 1.01989 1.04850 1.05894 1.06371 1.07428 1.08579 1.09274 1.09472 1.11513 1.15914 1.19949 1.21289 1.22172 1.23650 1.24745 1.27023 1.27744 1.30722 1.31427 1.34018 1.35408 1.36785 1.39884 1.42304 1.43845 1.47726 1.50526 1.51650 1.52135 1.56452 1.59318 1.60737 1.61393 1.62750 1.65003 1.66823 1.67761 1.71275 1.74608 1.75857 1.76947 1.77800 1.79416 1.80714 1.83688 1.84343 1.85943 1.88252 1.89477 1.90365 1.92978 1.94433 1.95560 1.97867 1.99486 2.00009 2.02411 2.05359 2.06921 2.07723 2.10558 2.12872 2.15031 2.16697 2.17786 2.21047 2.23309 2.24055 2.26628 2.28477 2.29611 2.31187 2.32987 2.36264 2.39213 2.41336 2.43030 2.43458 2.45075 2.47388 2.48916 2.53461 2.57553 2.63203 2.63843 2.64706 2.66549 2.71708 2.73789 2.76438 2.82884 2.85008 2.85694 2.86432 2.90559 2.93967 3.59449 3.59900 3.63453 3.71650 3.77339 3.81460 3.90405 3.93266 4.01464 4.15464 4.20316 4.28985 4.32317 4.39973 4.53338 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 C C H H H C H H H B B B N H N H N H N H N H N H O O O -0.309983 -0.556783 0.259480 0.249827 0.222954 -0.561565 0.281335 0.303879 0.277668 0.624977 0.640116 0.574702 -0.418839 0.380467 -0.422984 0.382742 -0.388313 0.384586 -0.405318 0.385378 -0.416429 0.385655 -0.374950 0.385753 -0.296962 -0.290991 -0.296404 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 154.748 -2.693 149.022 -3.359 2.678 122.307 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3843 0.7799 0.0596 1.5900 -58.3805 -57.9766 -78.6805 -0.0386 0.2530 -3.6575 6.6321 7.0359 -13.6680 -0.0386 0.2530 -3.6575 37.9664 -47.3180 -4.4030 14.7857 18.1308 -10.0542 4.6653 -0.7125 -7.3880 7.9808 -954.5259 -917.3348 -360.2111 12.7652 -1.1323 23.8429 -67.6667 -27.0525 -7.0281 -312.2468 -284.8175 -273.9321 -16.5433 3.0932 -2.8225 0 -749.4794491 6.003E-9 0.002678 4.9307685,5.2310548,-10.1618233,-0.0286675,0.1881351,-2.7192421 C01 [X(C3H12B3N6O3)] -0.2584896 0.1698363 -0.0523534 -0.004324651 0.002434519 0.011808947 0.000003402 0.000002365 -0.000000396 -0.000007520 0.000011044 0.000003231 -0.000008361 -0.000009604 -0.000000341 0.000009468 -0.000001343 -0.000002272 0.011639099 -0.006931465 0.000812006 0.000014635 -0.000008679 -0.000006806 -0.000019702 -0.000018185 0.000004959 -0.000010174 0.000032328 0.000013698 0.000008430 0.000000418 0.000003092 -0.000004787 0.000005746 0.000005606 -0.007322237 0.004487691 -0.012608565 -0.000000310 0.000003746 0.000001570 -0.000000062 0.000002131 -0.000003645 -0.000001419 -0.000000536 -0.000001665 -0.000001797 0.000001207 -0.000000396 0.000048246 -0.000022970 -0.000052871 -0.000021108 0.000007869 0.000023184 -0.000008580 -0.000000139 0.000018347 0.000000201 -0.000001669 0.000001043 -0.000000240 -0.000003091 -0.000005749 0.000001470 0.000000245 0.000006020 0.000001227 0.000000859 -0.000006404 0.000001723 0.000000980 -0.000000569 0.000002418 -0.000000224 -0.000004584 -0.000003667 0.000004061 0.000001115 0.000004296 0.000002694 -0.000008551 200.5035 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;26;27;3;4;5;7;8;9;14;16;18;20;22;24/rA:27nC0C0H0H0H0C0H0H0H0B0B0B0N0H0N0H0N0H0N0H0N0H0N0H0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0142,-.0184,-.1969;-.3731,.1703,-1.7356;-1.3119,-.2823,-2.0475;.4464,-.3945,-2.2024;-.3042,1.2086,-2.0506;-.6926,.3662,1.6576;-1.0825,-.59,1.9819;-1.3283,1.1843,2.0251;.3191,.5684,1.997;-.0593,-1.5645,.0452;1.3166,.7969,-.0569;-1.5299,.8787,.2089;2.4309,-.0937,-.1497;3.4231,.1044,-.1092;1.13,2.205,-.0503;1.8086,2.9504,.0364;-1.2599,2.2554,-.0289;-1.671,2.9314,-.6598;-2.6405,-.0146,.0505;-3.564,.2384,-.2812;-1.3947,-2.0623,.1018;-1.7711,-2.9849,.2748;1.2279,-2.1185,.161;1.5771,-3.0674,.1841;2.2285,-1.2581,.6623;-.0811,2.723,.5495;-2.3926,-1.3002,-.5399; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RM062X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) 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 0 200.5035 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;26;27;3;4;5;7;8;9;14;16;18;20;22;24/rA:27nC0C0H0H0H0C0H0H0H0B0B0B0N0H0N0H0N0H0N0H0N0H0N0H0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0142,-.0184,-.1969;-.3731,.1703,-1.7356;-1.3119,-.2823,-2.0475;.4464,-.3945,-2.2024;-.3042,1.2086,-2.0506;-.6926,.3662,1.6576;-1.0825,-.59,1.9819;-1.3283,1.1843,2.0251;.3191,.5684,1.997;-.0593,-1.5645,.0452;1.3166,.7969,-.0569;-1.5299,.8787,.2089;2.4309,-.0937,-.1497;3.4231,.1044,-.1092;1.13,2.205,-.0503;1.8086,2.9504,.0364;-1.2599,2.2554,-.0289;-1.671,2.9314,-.6598;-2.6405,-.0146,.0505;-3.564,.2384,-.2812;-1.3947,-2.0623,.1018;-1.7711,-2.9849,.2748;1.2279,-2.1185,.161;1.5771,-3.0674,.1841;2.2285,-1.2581,.6623;-.0811,2.723,.5495;-2.3926,-1.3002,-.5399; ts1-c3 cation [4+5] mpw 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 1 1 1 1 1 2 2 2 6 6 6 6 10 10 11 11 12 12 13 13 15 15 17 17 19 19 21 21 23 23 2 6 10 11 12 3 4 5 7 8 9 12 21 23 13 15 17 19 14 25 16 26 18 26 20 27 22 27 24 25 1.5913 2.0118 1.5656 1.5669 1.8074 1.0878 1.0993 1.0873 1.0823 1.0993 1.0861 1.75 1.4263 1.4061 1.4295 1.4204 1.423 1.434 1.0126 1.4339 1.0118 1.4474 1.012 1.3938 1.0134 1.4362 1.0113 1.4101 1.0114 1.4116 calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 10 10 11 1 1 1 3 3 4 7 7 7 8 8 9 1 1 21 1 1 13 1 1 1 6 6 17 11 11 14 11 11 16 12 12 18 12 12 20 10 10 22 10 10 24 13 15 19 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 26 27 10 11 12 11 12 12 3 4 5 4 5 5 8 9 12 9 12 12 21 23 23 13 15 15 6 17 19 17 19 19 14 25 25 16 26 26 18 26 26 20 27 27 22 27 27 24 25 25 23 17 21 105.0815 102.4892 88.2287 121.6346 115.5497 115.712 114.9972 100.4572 112.2739 107.9346 111.653 108.6831 110.4234 113.9828 109.5347 107.1942 77.4133 130.5305 112.1943 112.0522 135.7522 109.3927 113.8714 136.0795 68.8556 106.4748 108.388 109.3222 106.2317 136.9862 129.744 111.0432 105.9324 129.9907 117.8187 105.188 132.3274 114.5643 112.2244 125.9041 117.9896 104.2511 132.3487 117.1231 107.9083 133.4365 115.9739 108.6076 113.1975 114.5561 114.7614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 10 10 11 11 11 12 12 12 2 2 11 11 12 12 2 2 10 10 12 12 2 2 2 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 1 1 23 23 1 1 21 21 1 1 15 15 1 1 13 13 1 1 6 6 19 19 1 1 6 6 17 17 11 14 11 16 12 18 12 20 10 22 10 24 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 15 15 17 17 19 19 21 21 23 23 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 21 21 21 21 23 23 23 23 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 25 25 26 26 26 26 27 27 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00205 0.00219 0.00290 0.00297 0.00373 0.00456 0.00565 0.00661 0.00925 0.00980 0.01318 0.01374 0.01567 0.01678 0.02027 0.02491 0.02736 0.03308 0.03498 0.04159 0.05111 0.05192 0.05828 0.07021 0.07512 0.07910 0.09032 0.09272 0.09830 0.10152 0.10432 0.10647 0.11014 0.11954 0.12342 0.12991 0.14083 0.14643 0.15084 0.15458 0.16067 0.16724 0.18113 0.19213 0.19407 0.21253 0.22118 0.23510 0.25004 0.26660 0.27632 0.29548 0.30489 0.31936 0.32787 0.33265 0.33894 0.34104 0.34619 0.35056 0.36675 0.36974 0.37046 0.38112 0.40825 0.41735 0.43759 0.46924 0.47093 0.47130 0.47404 0.47439 0.47463 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 D38 D37 D35 D39 D34 1 0.33197 0.30065 0.29906 0.29318 0.26773 D36 D60 D32 D56 D31 Angle between quadratic step and forces= 176.36 degrees. 1 2 3 1 0.00243319 0.00000912 0.00000000 0.00000012 0.00000910 0.00000133 0.00000133 0.00000004 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 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 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 3.00704 3.80179 2.95850 2.96110 3.41558 2.05570 2.07739 2.05463 2.04531 2.07746 2.05236 3.30702 2.69531 2.65716 2.70146 2.68410 2.68903 2.70990 1.91355 2.70973 1.91197 2.73519 1.91234 2.63392 1.91512 2.71411 1.91113 2.66464 1.91129 2.66763 1.83402 1.78877 1.53988 2.12292 2.01672 2.01956 2.00708 1.75331 1.95955 1.88381 1.94871 1.89688 1.92725 1.98937 1.91174 1.87089 1.35112 2.27819 1.95816 1.95568 2.36932 1.90926 1.98743 2.37504 1.20176 1.85834 1.89173 1.90803 1.85409 2.39086 2.26446 1.93807 1.84887 2.26877 2.05632 1.83588 2.30955 1.99952 1.95869 2.19744 2.05931 1.81952 2.30992 2.04418 1.88336 2.32891 2.02413 1.89556 1.97567 1.99938 2.00296 0.96087 -1.05613 -3.06877 -3.08778 1.17840 -0.83424 -1.06392 -3.08092 1.18962 -1.31091 1.83670 2.95802 -0.17755 0.35336 -2.78222 -1.69615 1.31001 0.34081 -2.93622 2.94466 -0.33236 3.11983 -1.33412 1.36066 1.27174 3.10098 -0.48742 -1.36537 0.46387 -3.12453 -1.62946 2.89522 0.18336 2.77807 1.01956 -1.69230 0.99815 -0.76035 2.81097 -3.09646 0.40946 0.03714 -2.74013 -2.96043 0.49846 0.18914 -2.63515 3.12997 -0.80363 0.16732 2.51691 3.12926 0.58070 -0.19698 -2.74554 2.07302 -0.86244 -2.93874 0.40898 -0.42374 2.92398 -2.53075 -0.14316 2.48542 -1.41017 -0.04194 2.34565 1.22449 -2.52257 -1.02534 2.57596 1.21126 -1.76614 0.96255 -2.78811 -1.15638 2.26562 -1.05184 2.33114 -0.00000 -0.00688 -0.00015 0.00011 -0.00288 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.01202 -0.00002 0.00002 -0.00001 -0.00008 -0.00013 -0.00009 -0.00000 0.00006 -0.00000 -0.00055 -0.00000 0.00007 0.00000 -0.00031 -0.00000 0.00035 0.00000 0.00003 -0.00018 -0.00017 0.00002 0.00003 -0.00003 0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00005 -0.00004 -0.00424 0.00093 0.00064 0.00074 0.00090 -0.00085 -0.00004 0.00006 0.00002 0.00021 -0.00067 0.00032 0.00012 -0.00044 0.00039 -0.00021 -0.00003 0.00046 -0.00008 0.00026 -0.00016 -0.00005 0.00010 -0.00001 -0.00019 0.00066 -0.00110 0.00004 0.00004 0.00004 -0.00010 -0.00010 -0.00010 0.00008 0.00008 0.00008 0.00014 0.00005 0.00050 0.00040 0.00007 -0.00002 -0.00001 -0.00008 -0.00037 -0.00044 -0.00000 -0.00007 0.00003 -0.00032 0.00037 0.00022 -0.00013 0.00057 -0.00013 -0.00049 0.00021 0.00003 0.00044 -0.00043 0.00003 0.00044 -0.00043 0.00004 0.00045 -0.00042 0.00004 -0.00001 0.00016 0.00011 0.00002 -0.00012 -0.00011 -0.00025 -0.00001 0.00006 0.00007 0.00015 -0.00006 0.00019 -0.00015 0.00010 0.00171 0.00125 -0.00246 -0.00292 -0.00023 -0.00070 -0.00180 -0.00125 0.00239 0.00294 0.00022 0.00077 0.00006 0.00008 -0.00025 -0.00011 -0.00086 -0.00123 0.00067 0.00089 0.00023 0.00020 -0.00003 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00003 -0.00097 0.00001 0.00002 0.00000 -0.00003 -0.00015 0.00012 0.00000 0.00007 -0.00001 0.00016 -0.00017 0.00027 -0.00039 0.00001 0.00010 0.00001 0.00022 0.00004 -0.00015 -0.00002 -0.00014 0.00000 0.00019 -0.00000 0.00000 -0.00007 0.00023 0.00005 0.00003 0.00002 -0.00018 -0.00024 -0.00021 0.00039 0.00018 0.00010 -0.00026 0.00148 -0.00093 -0.00337 -0.00015 0.00161 0.00310 -0.00008 0.00005 0.00003 -0.00011 0.00007 0.00010 0.00020 0.00094 0.00016 0.00041 -0.00005 -0.00095 -0.00019 -0.00044 -0.00008 -0.00009 0.00009 -0.00014 -0.00109 -0.00015 0.00009 0.00059 0.00052 0.00016 -0.00014 0.00026 -0.00029 0.00016 -0.00023 0.00006 -0.00004 0.00028 0.00022 -0.00377 -0.00375 -0.00349 -0.00365 -0.00363 -0.00337 -0.00380 -0.00378 -0.00352 0.00010 0.00064 -0.00017 0.00038 0.00013 0.00068 -0.00008 0.00022 0.00003 0.00034 -0.00021 0.00010 -0.00109 -0.00090 -0.00103 -0.00104 -0.00085 -0.00098 -0.00082 -0.00063 -0.00076 -0.00557 -0.00654 -0.00534 -0.00805 -0.00902 -0.00782 -0.00904 -0.01000 -0.00881 -0.00076 -0.00005 -0.00149 -0.00078 -0.00031 -0.00027 0.00041 0.00046 0.00064 -0.00044 0.00025 -0.00084 -0.00015 0.00020 0.00024 0.00060 -0.00641 0.00116 -0.00585 0.00172 -0.00702 0.00056 -0.00041 0.00167 -0.00065 0.00143 0.00037 0.00245 0.00084 0.00000 0.00004 0.00032 -0.00133 0.00485 -0.00203 -0.00021 0.00112 0.00167 -0.00042 -0.00042 -0.00000 -0.00000 0.00004 0.00003 -0.00097 0.00001 0.00002 0.00000 -0.00003 -0.00015 0.00012 0.00000 0.00007 -0.00001 0.00016 -0.00017 0.00027 -0.00039 0.00001 0.00010 0.00001 0.00022 0.00004 -0.00015 -0.00002 -0.00014 0.00000 0.00019 -0.00000 0.00000 -0.00007 0.00023 0.00005 0.00003 0.00002 -0.00018 -0.00024 -0.00021 0.00039 0.00018 0.00010 -0.00026 0.00148 -0.00093 -0.00338 -0.00015 0.00161 0.00310 -0.00008 0.00005 0.00003 -0.00011 0.00007 0.00010 0.00020 0.00094 0.00016 0.00041 -0.00005 -0.00095 -0.00019 -0.00044 -0.00008 -0.00009 0.00009 -0.00014 -0.00110 -0.00016 0.00008 0.00059 0.00052 0.00016 -0.00014 0.00026 -0.00029 0.00016 -0.00023 0.00006 -0.00004 0.00028 0.00022 -0.00377 -0.00375 -0.00349 -0.00365 -0.00363 -0.00337 -0.00380 -0.00378 -0.00352 0.00010 0.00064 -0.00017 0.00038 0.00013 0.00068 -0.00008 0.00022 0.00003 0.00034 -0.00021 0.00010 -0.00109 -0.00090 -0.00103 -0.00104 -0.00085 -0.00098 -0.00082 -0.00063 -0.00076 -0.00557 -0.00654 -0.00535 -0.00805 -0.00902 -0.00782 -0.00904 -0.01000 -0.00881 -0.00076 -0.00005 -0.00149 -0.00078 -0.00031 -0.00027 0.00041 0.00046 0.00064 -0.00044 0.00025 -0.00084 -0.00015 0.00020 0.00024 0.00060 -0.00641 0.00116 -0.00585 0.00173 -0.00701 0.00056 -0.00041 0.00167 -0.00065 0.00143 0.00037 0.00245 0.00084 0.00000 0.00004 0.00032 -0.00133 0.00485 -0.00203 -0.00021 0.00112 0.00167 -0.00042 -0.00042 3.00704 3.80179 2.95854 2.96113 3.41461 2.05571 2.07741 2.05463 2.04528 2.07731 2.05248 3.30702 2.69537 2.65714 2.70162 2.68393 2.68931 2.70951 1.91356 2.70983 1.91198 2.73540 1.91237 2.63377 1.91510 2.71397 1.91113 2.66483 1.91129 2.66763 1.83395 1.78900 1.53993 2.12296 2.01675 2.01938 2.00684 1.75310 1.95994 1.88399 1.94881 1.89661 1.92873 1.98845 1.90837 1.87074 1.35272 2.28128 1.95808 1.95573 2.36935 1.90915 1.98750 2.37513 1.20196 1.85927 1.89188 1.90844 1.85404 2.38991 2.26426 1.93763 1.84879 2.26868 2.05641 1.83573 2.30845 1.99937 1.95877 2.19803 2.05983 1.81969 2.30978 2.04445 1.88306 2.32907 2.02389 1.89563 1.97562 1.99966 2.00318 0.95711 -1.05988 -3.07226 -3.09143 1.17477 -0.83761 -1.06772 -3.08471 1.18610 -1.31082 1.83734 2.95785 -0.17717 0.35349 -2.78154 -1.69623 1.31024 0.34083 -2.93588 2.94445 -0.33227 3.11874 -1.33502 1.35963 1.27071 3.10013 -0.48840 -1.36619 0.46324 -3.12529 -1.63503 2.88868 0.17801 2.77002 1.01055 -1.70012 0.98911 -0.77036 2.80216 -3.09722 0.40941 0.03565 -2.74091 -2.96075 0.49819 0.18956 -2.63469 3.13061 -0.80407 0.16757 2.51607 3.12911 0.58090 -0.19674 -2.74495 2.06661 -0.86128 -2.94459 0.41070 -0.43075 2.92455 -2.53116 -0.14149 2.48478 -1.40874 -0.04157 2.34810 1.22533 -2.52257 -1.02529 2.57628 1.20993 -1.76129 0.96052 -2.78832 -1.15526 2.26729 -1.05226 2.33073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.017819 0.002434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO 2.808113e-06 6-31G(d) (6D, 7F) 27 27 27 1.00e+00 60 F 0.000000 1.591257 0.000000 2.275619 1.087831 0.000000 2.091785 1.099307 1.768712 0.000000 2.241826 1.087263 1.799543 1.776616 0.000000 2.011822 3.413875 3.812100 4.095814 3.822449 0.000000 2.493042 3.860220 4.047669 4.459198 4.483478 1.082331 0.000000 2.847957 4.010448 4.328666 4.849123 4.202418 1.099343 1.791760 0.000000 2.295394 3.817117 4.443212 4.310289 4.145021 1.086063 1.818391 1.758971 0.000000 1.565570 2.505893 2.755532 2.583934 3.484639 2.593913 2.397385 3.617508 2.915812 0.000000 1.566947 2.462895 3.469303 2.603775 2.602093 2.676161 3.440336 3.388245 2.294755 2.734905 0.000000 1.807445 2.370896 2.546918 3.367661 2.591602 1.750001 2.345339 1.852722 2.590804 2.856346 2.860008 0.000000 2.446733 3.232267 4.200725 2.870928 3.576312 3.637894 4.139384 4.527143 3.083323 2.898686 1.429550 4.094167 0.000000 3.440650 4.130546 5.131028 3.673048 4.345249 4.486574 5.015563 5.319562 3.779784 3.864744 2.218112 5.023273 1.012607 0.000000 2.504822 3.039682 4.017222 3.443225 2.655274 3.101580 4.103249 3.375217 2.743605 3.953776 1.420366 2.983468 2.643138 3.110388 0.000000 3.491548 3.953354 4.952804 4.249198 3.442781 3.944917 4.967669 4.112664 3.425869 4.886033 2.210939 3.932824 3.112630 3.275337 1.011773 0.000000 2.598171 2.836780 3.243093 3.828544 2.469097 2.595242 3.488684 2.317460 3.072993 4.004864 2.960770 1.422976 4.376658 5.154054 2.390495 3.146856 0.000000 3.414801 3.235068 3.518850 4.233722 2.601976 3.592795 4.441291 3.221559 4.074666 4.827838 3.720900 2.233435 5.122235 5.851977 2.957156 3.548603 1.011965 0.000000 2.637897 2.892294 2.497713 3.840435 3.371823 2.553792 2.547216 2.656685 3.589907 3.010769 4.040808 1.434019 5.075950 6.066869 4.376394 5.346526 2.658075 3.181733 0.000000 3.560120 3.507406 2.909130 4.491699 3.833902 3.467068 3.459141 3.348472 4.514167 3.954785 4.917578 2.188144 6.005595 6.990584 5.094567 6.026689 3.072678 3.313511 1.013439 0.000000 2.484416 3.066618 2.791962 3.388344 4.064596 2.968311 2.408292 3.774104 3.667331 1.426294 3.943493 2.946028 4.309748 5.286818 4.960491 5.949133 4.321801 5.058991 2.397408 3.185250 0.000000 3.479795 3.993888 3.592801 4.214773 5.014457 3.782181 3.020576 4.543325 4.467735 2.236174 4.893428 3.871647 5.118212 6.055661 5.954520 6.935298 5.273936 5.990484 3.102996 3.730029 1.011324 0.000000 2.465999 3.376263 3.834088 3.028026 4.278811 3.478730 3.315121 4.573565 3.378793 1.406107 2.924882 4.073179 2.375622 3.135791 4.329713 5.103554 5.035509 5.880382 4.404856 5.358462 2.623867 3.123715 0.000000 3.460302 4.239274 4.591689 3.757477 5.178570 4.371764 4.055055 5.468823 4.253084 2.226140 3.880616 5.022523 3.111849 3.681627 5.296507 6.024094 6.035449 6.873739 5.208182 6.129919 3.138225 3.350414 1.011413 0.000000 2.702699 3.815597 4.563982 3.482569 4.456311 3.487322 3.626358 4.524733 2.960294 2.389254 2.360479 4.347031 1.433928 1.969437 3.702306 4.275425 4.999113 5.874158 5.062316 6.056640 3.753440 4.373634 1.411649 1.981632 0.000000 2.842067 3.438593 4.158304 4.191695 3.017233 2.675150 3.745719 2.469877 2.626340 4.317152 2.455854 2.369934 3.838397 4.423923 1.447398 1.971287 1.393810 2.008426 3.780726 4.358263 4.982488 5.959169 5.030380 6.034288 4.603918 0.000000 2.723436 2.769506 2.115887 3.412358 3.596909 3.239698 2.929156 3.726193 4.156972 2.420002 4.288202 2.460161 4.987362 5.998385 4.993399 6.004091 3.766509 4.294350 1.436245 1.951022 1.410068 1.971818 3.777383 4.405133 4.775043 4.766125 0.000000 0.8082944 0.7845791 0.4823561 1 -749.479449060 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=523174271. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.27D-14 1.19D-09 XBig12= 6.94D+01 3.20D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.27D-14 1.19D-09 XBig12= 4.53D+00 2.51D-01. 81 vectors produced by pass 2 Test12= 1.27D-14 1.19D-09 XBig12= 1.59D-01 5.25D-02. 81 vectors produced by pass 3 Test12= 1.27D-14 1.19D-09 XBig12= 1.41D-03 3.34D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.19D-09 XBig12= 6.04D-06 2.19D-04. 81 vectors produced by pass 5 Test12= 1.27D-14 1.19D-09 XBig12= 2.66D-08 1.47D-05. 75 vectors produced by pass 6 Test12= 1.27D-14 1.19D-09 XBig12= 9.07D-11 8.85D-07. 6 vectors produced by pass 7 Test12= 1.27D-14 1.19D-09 XBig12= 2.59D-13 3.82D-08. 3 vectors produced by pass 8 Test12= 1.27D-14 1.19D-09 XBig12= 6.71D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 570 with 84 vectors. Isotropic polarizability for W= 0.000000 110.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5004.900S 2026-03-11T16:21:24.000 -14.95442 -14.95024 -14.94991 -14.94138 -10.75635 -10.73305 -10.70813 -7.26840 -7.21850 -7.21524 -1.38694 -1.38266 -1.36995 -1.14933 -1.14113 -1.12454 -1.07773 -1.00258 -0.99668 -0.99150 -0.97606 -0.86529 -0.82630 -0.81893 -0.77777 -0.77487 -0.76428 -0.73885 -0.73276 -0.72420 -0.71801 -0.69787 -0.68528 -0.68083 -0.66911 -0.65569 -0.64281 -0.63351 -0.60833 -0.56810 -0.56489 -0.55588 -0.54730 -0.53900 -0.51615 -0.50154 -0.47295 -0.46170 -0.44024 -0.42719 -0.20686 -0.10063 -0.08958 -0.06598 -0.03571 -0.02708 -0.01850 -0.00921 0.00209 0.00963 0.02119 0.02626 0.03207 0.03731 0.04535 0.05753 0.06576 0.07422 0.08364 0.09945 0.11084 0.12442 0.14429 0.16009 0.17397 0.19050 0.20440 0.21016 0.21680 0.27725 0.28725 0.32644 0.35577 0.37668 0.39411 0.40106 0.41386 0.42870 0.44202 0.45090 0.46862 0.47574 0.48674 0.50225 0.53637 0.56422 0.58071 0.58890 0.60183 0.61985 0.63448 0.64160 0.66085 0.67356 0.68325 0.69492 0.70201 0.72676 0.73505 0.75253 0.76030 0.76793 0.77210 0.77728 0.78663 0.79173 0.79659 0.81125 0.81288 0.82739 0.83201 0.84198 0.84612 0.85745 0.87215 0.89146 0.90334 0.92247 0.93498 0.95793 0.96725 0.98102 0.98924 1.01989 1.04850 1.05894 1.06371 1.07428 1.08579 1.09274 1.09472 1.11513 1.15914 1.19949 1.21289 1.22172 1.23650 1.24745 1.27023 1.27744 1.30722 1.31427 1.34018 1.35408 1.36785 1.39884 1.42304 1.43845 1.47726 1.50526 1.51650 1.52135 1.56452 1.59318 1.60737 1.61393 1.62750 1.65003 1.66823 1.67761 1.71275 1.74608 1.75857 1.76947 1.77800 1.79416 1.80714 1.83688 1.84343 1.85943 1.88252 1.89477 1.90365 1.92978 1.94433 1.95560 1.97867 1.99486 2.00009 2.02411 2.05359 2.06921 2.07723 2.10558 2.12872 2.15031 2.16697 2.17786 2.21047 2.23309 2.24055 2.26628 2.28477 2.29611 2.31187 2.32987 2.36264 2.39213 2.41336 2.43030 2.43458 2.45075 2.47388 2.48916 2.53461 2.57553 2.63203 2.63843 2.64706 2.66549 2.71708 2.73789 2.76438 2.82884 2.85008 2.85694 2.86432 2.90559 2.93967 3.59449 3.59900 3.63453 3.71650 3.77339 3.81460 3.90405 3.93266 4.01464 4.15464 4.20316 4.28985 4.32317 4.39973 4.53338 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 C C H H H C H H H B B B N H N H N H N H N H N H O O O -0.309983 -0.556783 0.259480 0.249827 0.222954 -0.561564 0.281335 0.303879 0.277668 0.624977 0.640116 0.574701 -0.418839 0.380467 -0.422983 0.382742 -0.388314 0.384586 -0.405318 0.385378 -0.416428 0.385655 -0.374950 0.385753 -0.296962 -0.290991 -0.296404 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 11 12 13 15 17 19 21 23 25 26 27 C C C B B B N N N N N N O O O -0.309983 0.175478 0.301318 0.624977 0.640116 0.574701 -0.038372 -0.040242 -0.003727 -0.019939 -0.030773 0.010803 -0.296962 -0.290991 -0.296404 1.00000 123.973 -0.894 120.601 -1.413 0.309 87.259 154.821 -2.667 148.996 -3.348 2.664 122.326 -305.2325 -17.4424 -7.7508 0.0003 0.0008 0.0010 20.9637 102.0435 117.7113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -305.2322 102.0190 117.7066 166.9975 192.8683 225.0135 234.0277 262.9049 271.1810 280.7925 308.4721 318.2198 336.9700 359.7638 376.0992 392.6389 408.9466 418.0483 426.7566 436.7441 441.2416 469.9607 491.5672 510.4946 524.3462 539.9126 612.8854 621.8289 650.8181 658.1745 695.9625 706.6572 741.7087 875.7130 895.1557 927.7657 941.5218 969.8695 979.7922 1010.0605 1037.0838 1043.2209 1077.2225 1087.5055 1131.3571 1146.2222 1281.7406 1290.5204 1314.1532 1330.9294 1364.3338 1370.3334 1418.1585 1421.2030 1431.0946 1440.5592 1447.3883 1484.2749 1499.0327 1515.0077 1523.0668 1542.1257 1568.6573 3070.8105 3080.1258 3198.4859 3219.9680 3257.7092 3309.1432 3630.2395 3637.8640 3640.4764 3650.5668 3651.8987 3653.7221 4.7935 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