Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0669,-.0324,1.154;-1.5102,1.919,.1531;2.7351,-1.0202,-.0674;.0204,.6795,1.2847;1.5925,1.1499,-.601;1.8087,-.3169,-.9395;1.1807,1.4253,.8397;4.0577,-.4315,-.1099;2.8041,-2.4128,-.4587;-3.402,-.0152,.6347;-3.5407,-.918,-.574;-1.2068,.9298,.7991;-2.7544,-.4801,-1.7998;2.4912,1.7358,-.8096;.8294,1.5315,-1.2838;2.132,-.3777,-1.993;.8463,-.8353,-.8945;1.9933,1.178,1.5206;.9938,2.4917,.9701;.1838,-.2388,1.6679;4.4885,-.4049,-1.1231;4.7376,-1.0041,.5222;4.0496,.5886,.2742;1.8155,-2.8711,-.404;3.4596,-2.9642,.2167;3.1816,-2.5588,-1.4823;-3.7157,1.0046,.4053;-4.031,-.3791,1.4476;-3.2634,-1.9386,-.2973;-4.6062,-.9498,-.8159;-1.6758,-.5293,-1.6401;-2.9791,-1.1298,-2.6461;-3.005,.5394,-2.0949; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 879.6726138017 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.987e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.256 sec 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0669,-.0324,1.154;-1.5102,1.919,.1531;2.7351,-1.0202,-.0674;.0204,.6795,1.2847;1.5925,1.1499,-.601;1.8087,-.3169,-.9395;1.1807,1.4253,.8397;4.0577,-.4315,-.1099;2.8041,-2.4128,-.4587;-3.402,-.0152,.6347;-3.5407,-.918,-.574;-1.2068,.9298,.7991;-2.7544,-.4801,-1.7998;2.4912,1.7358,-.8096;.8294,1.5315,-1.2838;2.132,-.3777,-1.993;.8463,-.8353,-.8945;1.9933,1.178,1.5206;.9938,2.4917,.9701;.1838,-.2388,1.6679;4.4885,-.4049,-1.1231;4.7376,-1.0041,.5222;4.0496,.5886,.2742;1.8155,-2.8711,-.404;3.4596,-2.9642,.2167;3.1816,-2.5588,-1.4823;-3.7157,1.0046,.4053;-4.031,-.3791,1.4476;-3.2634,-1.9386,-.2973;-4.6062,-.9498,-.8159;-1.6758,-.5293,-1.6401;-2.9791,-1.1298,-2.6461;-3.005,.5394,-2.0949; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.0669,-.0324,1.154;-1.5102,1.919,.1531;2.7351,-1.0202,-.0674;.0204,.6795,1.2847;1.5925,1.1499,-.601;1.8087,-.3169,-.9395;1.1807,1.4253,.8397;4.0577,-.4315,-.1099;2.8041,-2.4128,-.4587;-3.402,-.0152,.6347;-3.5407,-.918,-.574;-1.2068,.9298,.7991;-2.7544,-.4801,-1.7998;2.4912,1.7358,-.8096;.8294,1.5315,-1.2838;2.132,-.3777,-1.993;.8463,-.8353,-.8945;1.9933,1.178,1.5206;.9938,2.4917,.9701;.1838,-.2388,1.6679;4.4885,-.4049,-1.1231;4.7376,-1.0041,.5222;4.0496,.5886,.2742;1.8155,-2.8711,-.404;3.4596,-2.9642,.2167;3.1816,-2.5588,-1.4823;-3.7157,1.0046,.4053;-4.031,-.3791,1.4476;-3.2634,-1.9386,-.2973;-4.6062,-.9498,-.8159;-1.6758,-.5293,-1.6401;-2.9791,-1.1298,-2.6461;-3.005,.5394,-2.0949; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2004 GEPOL Volume 1424.8217 GEPOL Surface-area 894.4182 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.05814390 879.67261380 -1494.73075771 -2581.21603072 1086.48527301 -0.02423469 -1227.26326547 612.20512156 2.00466024 52.000002582037 52.000002582037 104.000005164075 -59.911681032564 0 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 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59.1303 59.9549 60.2011 60.3087 60.5467 60.6631 60.9182 61.2477 62.0665 62.4099 62.8021 63.2559 63.4339 63.7893 64.2764 64.9472 65.1668 65.5780 66.6457 67.2749 67.7508 68.1028 68.9097 69.2302 70.0085 70.5362 70.7892 71.1680 71.3506 71.6795 72.1269 72.4329 72.6827 73.1706 73.3089 73.4688 73.8317 74.0140 74.2613 74.4303 74.8176 74.9825 75.3345 75.7095 76.2077 76.7020 77.1772 77.2305 77.5439 77.7472 78.2169 78.4403 78.7031 78.7904 79.0303 79.5553 79.6217 80.0056 80.0836 80.4108 80.5235 80.8286 80.9050 81.1466 81.3579 81.6861 81.8060 82.1567 82.2607 82.4915 83.1133 83.3913 83.5007 83.8059 84.1996 84.4647 84.8894 85.0545 85.1853 85.2498 85.5960 85.7175 85.8416 86.2279 86.3638 86.5546 86.6388 87.0308 87.1718 87.5199 87.5999 87.7319 87.8404 87.9457 88.2154 88.3418 88.6288 88.9048 89.1141 89.3123 89.5497 89.7485 89.8066 90.0203 90.3157 90.5125 90.7068 90.8667 91.2590 91.6217 91.7053 92.0767 92.1974 92.6161 92.8146 93.1579 93.3330 93.6286 93.8561 94.1870 94.5347 94.7385 95.2080 95.3356 95.5786 95.9227 96.2048 96.5659 96.6817 96.8547 97.1981 97.4233 97.7814 98.0840 98.3029 98.4229 98.7118 98.9788 99.1419 99.7643 99.8437 100.1467 100.3985 100.4299 100.5844 101.0148 101.3297 101.5443 101.6425 101.9667 102.0865 102.2983 102.4601 102.7829 102.9377 103.2581 103.3498 103.7231 103.8210 104.1933 104.3946 104.7392 105.0067 105.1915 105.4149 105.6325 105.8900 106.2880 106.7124 106.8684 107.2306 107.3751 107.4685 107.6341 107.7560 108.3965 108.4437 108.8432 109.0580 109.1893 109.6149 109.8328 109.8664 110.2553 110.3539 110.6728 110.8763 111.4719 111.8241 111.9545 112.1737 112.6007 112.9124 113.0861 113.3259 113.4058 113.6457 113.8911 114.0959 114.4406 114.6343 114.7965 115.0488 115.1494 115.3982 115.5078 115.6517 115.8704 116.1915 116.5594 116.6420 116.9774 117.3200 117.5982 117.8282 118.0911 118.2124 118.3678 118.6062 118.7102 119.1613 119.2951 119.3852 119.7687 119.8783 119.9688 120.4089 120.8179 120.9288 121.3179 121.4114 121.6637 122.0784 122.2259 122.3242 123.0873 123.3173 123.5538 123.8480 124.3881 124.7855 125.1756 125.3137 125.8127 126.1293 126.3624 127.6445 127.9688 128.1253 128.4985 128.6235 128.9460 129.3164 129.6125 129.9774 130.4286 130.7710 131.0285 131.2800 132.1988 132.4205 132.7701 133.0398 133.3654 134.0161 134.3593 134.5106 134.7978 135.0484 135.2211 135.5284 135.7417 136.0366 136.5882 136.9757 137.1698 137.8961 138.2999 138.4063 138.8457 139.3973 139.4882 139.9599 140.1680 140.6910 141.2295 141.2715 141.6452 141.8685 142.0853 142.6587 143.1945 143.3687 144.0567 144.3258 144.4429 144.6687 144.7958 145.2472 145.5425 145.8921 146.3477 146.6318 146.9570 147.1106 147.4682 148.1995 148.3500 148.8435 149.0278 149.1414 149.4042 149.5244 150.1124 150.3711 150.4524 150.7258 150.7543 150.8914 151.5501 151.7669 152.0856 152.5504 152.7463 153.0207 153.3704 153.4497 153.8469 154.1967 154.5757 155.0627 155.2046 155.3378 155.5225 155.9554 156.0767 156.2525 156.6831 156.9954 157.5180 157.6175 157.8171 158.2824 158.4547 158.8549 159.1744 159.3181 159.5459 159.8430 160.4721 160.8789 161.2450 161.7195 162.3660 162.7833 164.9975 166.0098 166.9682 167.4564 169.2051 169.8341 171.1492 172.9233 174.4141 177.5951 177.6762 178.8944 181.2675 181.7013 185.1955 186.6908 188.7705 193.6247 194.3022 195.7284 198.8150 205.8921 206.8979 637.2093 639.9799 641.1104 641.4315 642.9918 646.5151 647.1610 647.2732 648.2143 896.5308 900.9619 1198.4442 1209.0817 0.0000000 0 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.335970 -0.561430 -0.237937 -0.226743 -0.115485 -0.124147 -0.070487 -0.194929 -0.194904 0.022310 -0.082575 0.507207 -0.265607 0.086737 0.086706 0.090255 0.097902 0.105006 0.104834 0.174276 0.081240 0.100480 0.093658 0.098898 0.100143 0.075101 0.094829 0.108935 0.063250 0.067577 0.069142 0.096269 0.085458 0 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 8.3360 8.5614 7.2379 7.2267 6.1155 6.1241 6.0705 6.1949 6.1949 5.9777 6.0826 5.4928 6.2656 0.9133 0.9133 0.9097 0.9021 0.8950 0.8952 0.8257 0.9188 0.8995 0.9063 0.9011 0.8999 0.9249 0.9052 0.8911 0.9368 0.9324 0.9309 0.9037 0.9145 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3360 -0.5614 -0.2379 -0.2267 -0.1155 -0.1241 -0.0705 -0.1949 -0.1949 0.0223 -0.0826 0.5072 -0.2656 0.0867 0.0867 0.0903 0.0979 0.1050 0.1048 0.1743 0.0812 0.1005 0.0937 0.0989 0.1001 0.0751 0.0948 0.1089 0.0632 0.0676 0.0691 0.0963 0.0855 2.0625 1.9324 2.8677 3.1623 3.7593 3.9220 3.9175 3.9399 3.9273 3.8542 3.8773 4.3328 3.9377 1.0116 1.0235 1.0118 0.9953 1.0066 1.0125 1.0210 1.0039 0.9963 0.9949 0.9960 0.9966 1.0034 1.0182 0.9996 1.0125 1.0145 0.9999 1.0061 1.0074 2.0625 1.9324 2.8677 3.1623 3.7593 3.9220 3.9175 3.9399 3.9273 3.8542 3.8773 4.3328 3.9377 1.0116 1.0235 1.0118 0.9953 1.0066 1.0125 1.0210 1.0039 0.9963 0.9949 0.9960 0.9966 1.0034 1.0182 0.9996 1.0125 1.0145 0.9999 1.0061 1.0074 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8621 1.1701 1.7793 0.9576 0.9546 0.9661 0.8990 1.3031 0.9587 0.9281 0.9145 1.0044 1.0074 1.0054 0.9930 1.0002 1.0071 0.9804 0.9881 0.9897 0.9898 0.9888 0.9815 0.9641 0.9989 0.9852 0.9332 0.9991 0.9970 0.9854 0.9952 0.9977 0 9 0 11 1 11 2 5 2 7 2 8 3 6 3 11 3 19 4 5 4 6 4 13 4 14 5 15 5 16 6 17 6 18 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 12 10 28 10 29 12 30 12 31 12 32 -0.013594403 -615.071738307506 7.81412 -7.11909 0.69503 -7.18512 5.79886 -1.38626 -8.20038 8.17220 -0.02818 1.55099 3.94231