Orca 4.2.1 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 30 31 32 S 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 H H H H 1 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 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.0695,-.9244,.2228;-1.6698,2.2356,-1.2729;-2.0305,.0443,-.6989;1.6461,-.524,1.7143;.6611,.0068,.6756;2.9505,-1.0897,1.1583;.1605,-1.0604,-.2873;3.7866,-.0784,.3838;-.8451,-.5408,-1.3035;5.1438,-.6241,-.0411;5.9731,.392,-.811;-2.3316,1.3815,-.686;-3.5329,1.5815,.1075;-4.0084,.4445,.6401;1.1472,-1.2974,2.307;1.885,.2831,2.4136;1.1091,.8272,.1065;-.1888,.4442,1.2079;2.7494,-1.9583,.5229;3.543,-1.471,1.9962;-.2681,-1.8972,.2748;.9895,-1.4819,-.8614;3.9332,.8162,.9998;3.2446,.2547,-.5073;-1.1505,-1.338,-1.9833;-.3963,.2412,-1.9147;5.6969,-.9512,.8447;4.9989,-1.5188,-.6546;5.462,.7136,-1.7206;6.1636,1.2838,-.2107;6.9403,-.0173,-1.1058;-3.9749,2.5559,.2479;-4.8786,.3182,1.2676; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1001.8129466563 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.358e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.277 sec 16 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 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.0695,-.9244,.2228;-1.6698,2.2356,-1.2729;-2.0305,.0443,-.6989;1.6461,-.524,1.7143;.6611,.0068,.6756;2.9505,-1.0897,1.1583;.1605,-1.0604,-.2873;3.7866,-.0784,.3838;-.8451,-.5408,-1.3035;5.1438,-.6241,-.0411;5.9731,.392,-.811;-2.3316,1.3815,-.686;-3.5329,1.5815,.1075;-4.0084,.4445,.6401;1.1472,-1.2974,2.307;1.885,.2831,2.4136;1.1091,.8272,.1065;-.1888,.4442,1.2079;2.7494,-1.9583,.5229;3.543,-1.471,1.9962;-.2681,-1.8972,.2748;.9895,-1.4819,-.8614;3.9332,.8162,.9998;3.2446,.2547,-.5073;-1.1505,-1.338,-1.9833;-.3963,.2412,-1.9147;5.6969,-.9512,.8447;4.9989,-1.5188,-.6546;5.462,.7136,-1.7206;6.1636,1.2838,-.2107;6.9403,-.0173,-1.1058;-3.9749,2.5559,.2479;-4.8786,.3182,1.2676; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.0695,-.9244,.2228;-1.6698,2.2356,-1.2729;-2.0305,.0443,-.6989;1.6461,-.524,1.7143;.6611,.0068,.6756;2.9505,-1.0897,1.1583;.1605,-1.0604,-.2873;3.7866,-.0784,.3838;-.8451,-.5408,-1.3035;5.1438,-.6241,-.0411;5.9731,.392,-.811;-2.3316,1.3815,-.686;-3.5329,1.5815,.1075;-4.0084,.4445,.6401;1.1472,-1.2974,2.307;1.885,.2831,2.4136;1.1091,.8272,.1065;-.1888,.4442,1.2079;2.7494,-1.9583,.5229;3.543,-1.471,1.9962;-.2681,-1.8972,.2748;.9895,-1.4819,-.8614;3.9332,.8162,.9998;3.2446,.2547,-.5073;-1.1505,-1.338,-1.9833;-.3963,.2412,-1.9147;5.6969,-.9512,.8447;4.9989,-1.5188,-.6546;5.462,.7136,-1.7206;6.1636,1.2838,-.2107;6.9403,-.0173,-1.1058;-3.9749,2.5559,.2479;-4.8786,.3182,1.2676; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1317 GEPOL Volume 1732.8683 GEPOL Surface-area 933.9594 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.85628142 1001.81294666 -1960.66922807 -3298.12398642 1337.45475835 -0.02647135 -1914.37797847 955.52169705 2.00348980 58.000072140149 58.000072140149 116.000144280299 -75.348856444329 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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107.9870 108.1681 108.3282 108.4769 108.5600 108.9052 109.0017 109.3130 109.4963 109.9235 110.0602 110.1367 110.2395 110.6525 110.7958 111.1118 111.4223 111.5566 111.9122 112.2438 112.4145 112.4898 112.6878 112.9141 113.2423 113.4509 113.6992 113.7589 114.0492 114.2374 114.3161 114.5714 114.6099 114.9957 115.1393 115.2336 115.4526 115.8202 116.0160 116.1730 116.2968 116.5513 116.9573 117.3280 117.8686 118.0434 118.2158 118.3814 118.6692 118.8305 118.9856 119.3174 119.4407 119.7060 119.8209 119.9848 120.4589 120.4982 120.7483 121.2115 121.7701 121.8383 121.9776 122.2192 122.3369 122.5509 122.9563 123.2787 123.5702 123.6644 123.8673 124.2174 124.5573 124.7662 125.3690 125.9432 126.6670 126.9991 127.5272 127.5822 127.8275 128.3181 128.8544 129.4307 129.9734 130.1102 130.2895 130.4854 130.7012 130.9030 131.1033 131.1480 131.6685 131.9495 132.6213 133.0818 133.5128 133.8566 134.3910 134.6456 135.1189 135.4602 135.6836 135.8825 136.1462 136.4464 136.5775 136.9036 137.1028 137.5144 137.5970 138.0202 138.3064 138.3976 138.7458 139.2545 139.8447 140.1085 140.2310 140.6714 141.0912 141.2988 141.5661 142.1130 142.4695 142.5778 142.9357 143.1966 144.4055 144.6993 145.2446 145.3749 146.3641 146.4153 146.8006 147.1689 147.3215 148.0565 148.6327 148.8808 148.9794 149.3492 149.4021 149.9636 150.4367 150.9759 151.5310 151.6567 151.8733 152.5683 152.9380 153.0672 153.3007 153.4733 153.8748 153.8885 154.2280 154.6488 154.7864 154.9974 155.2424 155.3254 155.4453 156.4111 156.5218 156.7341 157.4027 157.6246 157.8057 158.4985 158.7701 158.8011 159.2066 159.4045 160.2251 160.5177 160.6220 161.2413 161.5665 161.8376 162.4322 164.9661 167.3705 170.5908 176.7459 176.9306 182.2446 186.5745 187.2397 188.6084 188.8505 190.0371 193.5378 195.4385 197.7323 207.1992 244.7633 260.1698 260.4822 553.1218 617.9761 636.2112 636.9542 638.7016 639.6088 640.7573 642.0469 642.7717 642.9694 643.8544 646.1651 895.8380 1199.3563 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 S 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 H H H H 0.121870 -0.589200 -0.075737 -0.160744 -0.131218 -0.139817 -0.126343 -0.108709 -0.095941 -0.085395 -0.280167 0.325985 -0.266149 -0.063991 0.075879 0.078080 0.077337 0.080772 0.067227 0.076152 0.078675 0.084711 0.061090 0.057207 0.134229 0.103851 0.055294 0.055831 0.078152 0.077926 0.091600 0.162477 0.179066 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 S 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 H H H H 15.8781 8.5892 7.0757 6.1607 6.1312 6.1398 6.1263 6.1087 6.0959 6.0854 6.2802 5.6740 6.2661 6.0640 0.9241 0.9219 0.9227 0.9192 0.9328 0.9238 0.9213 0.9153 0.9389 0.9428 0.8658 0.8961 0.9447 0.9442 0.9218 0.9221 0.9084 0.8375 0.8209 16.0000 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 1.0000 1.0000 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