Orca 5.0.3 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.0472,2.4137,-.076;1.0474,-.7089,-.7217;1.7845,-1.9023,1.0528;3.2294,-.8858,-.3697;-.9317,-.1448,.5058;-.2721,1.0545,1.111;-.262,-.9887,-.3764;-2.267,-.4305,.7779;-.881,-2.0779,-.9612;-2.9065,-1.5174,.1979;-1.7747,2.9031,-.3367;-2.2135,-2.3419,-.6754;-1.8279,4.0885,-1.2819;2.0193,-1.2246,.0716;4.4222,-1.2575,.3577;-.862,1.4178,1.9541;.7213,.8302,1.502;-2.8093,.213,1.46;-.3254,-2.7115,-1.641;-2.3341,2.0632,-.7516;-2.2226,3.1583,.6254;-3.9451,-1.7157,.4267;-2.7022,-3.1916,-1.1329;-1.3962,3.8472,-2.2536;-2.8638,4.3861,-1.4452;-1.2946,4.9495,-.8787;3.3105,-.2682,-1.1617;4.517,-2.3393,.4488;4.4461,-.8204,1.3569;5.2839,-.8907,-.1926; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1116.2259657998 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 6.402e-06 Time for diagonalization 0.179 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.226 sec Total time needed 0.409 sec 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.0472,2.4137,-.076;1.0474,-.7089,-.7217;1.7845,-1.9023,1.0528;3.2294,-.8858,-.3697;-.9317,-.1448,.5058;-.2721,1.0545,1.111;-.262,-.9887,-.3764;-2.267,-.4305,.7779;-.881,-2.0779,-.9612;-2.9065,-1.5174,.1979;-1.7747,2.9031,-.3367;-2.2135,-2.3419,-.6754;-1.8279,4.0885,-1.2819;2.0193,-1.2246,.0716;4.4222,-1.2575,.3577;-.862,1.4178,1.9541;.7213,.8302,1.502;-2.8093,.213,1.46;-.3254,-2.7115,-1.641;-2.3341,2.0632,-.7516;-2.2226,3.1583,.6254;-3.9451,-1.7157,.4267;-2.7022,-3.1916,-1.1329;-1.3962,3.8472,-2.2536;-2.8638,4.3861,-1.4452;-1.2946,4.9495,-.8787;3.3105,-.2682,-1.1617;4.517,-2.3393,.4488;4.4461,-.8204,1.3569;5.2839,-.8907,-.1926; 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" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.0472,2.4137,-.076;1.0474,-.7089,-.7217;1.7845,-1.9023,1.0528;3.2294,-.8858,-.3697;-.9317,-.1448,.5058;-.2721,1.0545,1.111;-.262,-.9887,-.3764;-2.267,-.4305,.7779;-.881,-2.0779,-.9612;-2.9065,-1.5174,.1979;-1.7747,2.9031,-.3367;-2.2135,-2.3419,-.6754;-1.8279,4.0885,-1.2819;2.0193,-1.2246,.0716;4.4222,-1.2575,.3577;-.862,1.4178,1.9541;.7213,.8302,1.502;-2.8093,.213,1.46;-.3254,-2.7115,-1.641;-2.3341,2.0632,-.7516;-2.2226,3.1583,.6254;-3.9451,-1.7157,.4267;-2.7022,-3.1916,-1.1329;-1.3962,3.8472,-2.2536;-2.8638,4.3861,-1.4452;-1.2946,4.9495,-.8787;3.3105,-.2682,-1.1617;4.517,-2.3393,.4488;4.4461,-.8204,1.3569;5.2839,-.8907,-.1926; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1788 GEPOL Volume 1649.5735 GEPOL Surface-area 950.4747 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1031.70909424 1116.22596580 -2147.93506004 -3628.85941359 1480.92435355 -0.03279707 -2059.92684538 1028.21775115 2.00339553 60.000016785536 60.000016785536 120.000033571071 -80.623194681844 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 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117.2195 117.3992 117.6584 117.9057 118.0902 118.4924 118.6424 118.7462 119.2897 119.4329 119.5947 119.6920 120.0924 120.4423 120.6400 120.9510 121.0329 121.8447 122.0459 122.7232 122.8420 123.0397 123.8612 124.1002 124.2917 124.6030 125.0427 126.1643 126.5560 127.4996 127.9501 128.0055 128.1755 128.3856 129.1159 129.6106 129.8115 130.0014 130.3208 130.7815 130.9746 131.5444 131.8462 132.2025 132.2719 132.8908 133.2567 133.3292 134.3580 134.5193 134.8539 135.3310 135.5484 136.3208 136.5987 136.7236 137.1575 137.3754 137.4843 138.1667 139.3490 139.7578 140.2053 140.7000 141.2014 141.8990 142.5720 142.9081 143.3970 143.8547 144.0085 144.7029 144.9663 145.4610 145.7995 145.9316 146.7075 147.0427 147.1786 147.6411 147.7660 147.9421 148.3986 148.4389 148.6919 149.0381 149.3126 149.6967 150.1984 150.3590 150.7151 150.9978 151.3770 151.5467 152.5514 152.8875 153.2077 153.6619 153.9203 154.0720 154.4135 154.5771 155.1078 155.8267 156.4726 157.1330 157.3436 158.0661 158.2005 158.9913 160.2490 161.0677 162.8076 163.6478 165.0722 166.7007 167.5201 168.4958 170.1793 172.2032 173.9883 175.6522 176.7243 178.2897 178.8349 180.4192 181.3527 184.6361 187.0073 187.7850 188.4642 188.9963 189.1992 190.4240 192.9009 193.2696 195.4480 196.0585 198.1252 199.6955 204.2749 207.2483 248.7589 256.9731 262.4673 539.5890 617.2677 631.6443 633.8126 634.0412 635.3002 636.4309 638.2466 645.2558 645.7759 646.7378 657.1647 899.8000 1198.4264 1212.0805 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.172719 -0.331456 -0.549636 -0.217672 0.016915 -0.110833 0.148774 -0.183673 -0.152710 -0.138121 -0.110738 -0.168259 -0.256058 0.517813 -0.164605 0.130881 0.131139 0.146799 0.153418 0.095379 0.094383 0.161663 0.161454 0.087061 0.095329 0.087992 0.187955 0.110418 0.113223 0.115884 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 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 16.1727 8.3315 8.5496 7.2177 5.9831 6.1108 5.8512 6.1837 6.1527 6.1381 6.1107 6.1683 6.2561 5.4822 6.1646 0.8691 0.8689 0.8532 0.8466 0.9046 0.9056 0.8383 0.8385 0.9129 0.9047 0.9120 0.8120 0.8896 0.8868 0.8841 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 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 -0.1727 -0.3315 -0.5496 -0.2177 0.0169 -0.1108 0.1488 -0.1837 -0.1527 -0.1381 -0.1107 -0.1683 -0.2561 0.5178 -0.1646 0.1309 0.1311 0.1468 0.1534 0.0954 0.0944 0.1617 0.1615 0.0871 0.0953 0.0880 0.1880 0.1104 0.1132 0.1159 2.1624 2.0791 1.9511 3.2104 3.5718 3.9114 3.7866 3.8856 3.9895 3.8785 3.9972 3.9085 3.9260 4.2590 3.9013 1.0094 1.0074 1.0002 0.9967 0.9990 1.0005 0.9884 0.9882 1.0072 1.0020 1.0079 1.0066 0.9916 0.9898 0.9977 2.1624 2.0791 1.9511 3.2104 3.5718 3.9114 3.7866 3.8856 3.9895 3.8785 3.9972 3.9085 3.9260 4.2590 3.9013 1.0094 1.0074 1.0002 0.9967 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